High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Ganai, Zahid Saleem; Gupta, Dinesh C.; Parrey, Khursheed Ahmad

2018-01-01

First principles calculations on the thermodynamic properties of PbTaO3 and SnAlO3 in a temperature range from 0 K to 800 K and pressure range from 0 GPa to 30 GPa have been carried out within the framework of density functional theory (DFT). The band structures of these oxides at different pressures display an increase in metallic character with a concomitant decrease in lattice constants, while the bulk modulus increases with increasing pressure. The thermal concert of these materials has been analyzed in terms of the temperature and pressure variation in Debye temperature, thermal expansion, entropy, and the Grüneisen parameter. Debye temperatures have been calculated from the elastic parameters as well as the quasi-harmonic Debye model, which are 339.07 GPa for PbTaO3 and 714.36 GPa for SnAlO3.

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.

q-deformed Einstein's model to describe specific heat of solid

NASA Astrophysics Data System (ADS)

Guha, Atanu; Das, Prasanta Kumar

2018-04-01

Realistic phenomena can be described more appropriately using generalized canonical ensemble, with proper parameter sets involved. We have generalized the Einstein's theory for specific heat of solid in Tsallis statistics, where the temperature fluctuation is introduced into the theory via the fluctuation parameter q. At low temperature the Einstein's curve of the specific heat in the nonextensive Tsallis scenario exactly lies on the experimental data points. Consequently this q-modified Einstein's curve is found to be overlapping with the one predicted by Debye. Considering only the temperature fluctuation effect(even without considering more than one mode of vibration is being triggered) we found that the CV vs T curve is as good as obtained by considering the different modes of vibration as suggested by Debye. Generalizing the Einstein's theory in Tsallis statistics we found that a unique value of the Einstein temperature θE along with a temperature dependent deformation parameter q(T) , can well describe the phenomena of specific heat of solid i.e. the theory is equivalent to Debye's theory with a temperature dependent θD.

Low temperature and high pressure thermoelastic and crystallographic properties of SrZrO3 perovskite in the Pbnm phase

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Bull, Craig L.

2016-12-01

The thermoelastic and structural properties of SrZrO3 perovskite in the Pnma (Pbnm) phase have been studied using neutron powder diffraction at 82 temperatures between 11 K and 406 K at ambient pressure, and at sixteen pressures between 0.07 and 6.7 GPa at ambient temperature. The bulk modulus, derived by fitting the equation of state to a second order Birch-Murnaghan equation-of-state, 157(5) GPa, is in excellent agreement with that deduced in a recent resonant ultrasound investigation. Experimental axial compressional moduli are in agreement with those calculated from the elastic stiffness coefficients derived by ab-initio calculation, although the experimental bulk modulus is significantly softer than that calculated. Following low temperature saturation for temperatures less than 40 K, the unit cell monotonically increases with a predicted high temperature limit in the volume expansivity of ∼2.65 × 10-5 K-1. Axial linear thermal expansion coefficients are found to be in the order αb < αc < αa for all temperatures greater than 20 K with the b axis indicating a weak, low temperature negative expansion coefficient at low temperatures. The thermoelastic properties of SrZrO3 can be approximated by a two-term Debye model for the phonon density of states with Debye temperatures of 238(4) K and 713(6) K derived in a self-consistent manner by simultaneously fitting the isochoric heat capacity and the unit cell volume. Atomic displacement parameters have been fitted to a modified Debye model in which the zero-point term is an additional refinable variable and shows the cations and anions have well separated Debye temperatures, mirroring the need for two Debye-like distributions in the vibrational density of states. The temperature dependence of the crystal structure is presented in terms of the amplitudes of the seven symmetry-adapted basis vectors of the aristotype phase that are consistent with space group Pbnm, thus permitting a direct measure of the order parameter evolution in SrZrO3. The temperature variation of the in-phase tilt, which is lost at the phase transition at 973 K, is consistent with tricritical behaviour, in agreement with published results based on high temperature crystallographic data.

XAFS Debye-Waller Factors Temperature-Dependent Expressions for Fe+2-Porphyrin Complexes

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas; Bunker, Grant

2007-02-01

We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe+2 -porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spectra. Using the Density Functional Theory (DFT) under the hybrid functional of X3LYP, phonon normal mode spectrum properties are used to express the mean square variation of the half-scattering path length for a Fe+2 -porphiryn complex as a function of temperature for the most important single and multiple scattering paths of the complex thus virtually eliminating them from the fitting procedure. Modeled calculations are compared with corresponding values obtained from DFT-built and optimized Fe+2 -porphyrin bis-histidine structure as well as from experimental XAFS spectra previously reported. An excellent agreement between calculated and reference Debye-Waller factors for Fe+2-porphyrins is obtained.

Structural Origin of Enhanced Dynamics at the Surface of a Glassy Alloy

NASA Astrophysics Data System (ADS)

Sun, Gang; Saw, Shibu; Douglass, Ian; Harrowell, Peter

2017-12-01

The enhancement of mobility at the surface of an amorphous alloy is studied using a combination of molecular dynamic simulations and normal mode analysis of the nonuniform distribution of Debye-Waller factors. The increased mobility at the surface is found to be associated with the appearance of Arrhenius temperature dependence. We show that the transverse Debye-Waller factor exhibits a peak at the surface. Over the accessible temperature range, we find that the bulk and surface diffusion coefficients obey the same empirical relationship with the respective Debye-Waller factors. Extrapolating this relationship to lower T , we argue that the observed decrease in the constraint at the surface is sufficient to account for the experimentally observed surface enhancement of mobility.

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.

Electrostatic stability of electron-positron plasmas in dipole geometry

NASA Astrophysics Data System (ADS)

Mishchenko, Alexey; Plunk, Gabriel G.; Helander, Per

2018-04-01

The electrostatic stability of electron-positron plasmas is investigated in the point-dipole and Z-pinch limits of dipole geometry. The kinetic dispersion relation for sub-bounce-frequency instabilities is derived and solved. For the zero-Debye-length case, the stability diagram is found to exhibit singular behaviour. However, when the Debye length is non-zero, a fluid mode appears, which resolves the observed singularity, and also demonstrates that both the temperature and density gradients can drive instability. It is concluded that a finite Debye length is necessary to determine the stability boundaries in parameter space. Landau damping is investigated at scales sufficiently smaller than the Debye length, where instability is absent.

Investigate the electrical and thermal properties of the low temperature resistant silver nanowire fabricated by two-beam laser technique

NASA Astrophysics Data System (ADS)

He, Gui-Cang; Dong, Xian-Zi; Liu, Jie; Lu, Heng; Zhao, Zhen-Sheng

2018-05-01

A two-beam laser fabrication technique is introduced to fabricate the single silver nanowire (AgNW) on polyethylene terephthalate (PET) substrate. The resistivity of the AgNW is (1.31 ± 0.05) × 10-7 Ω·m, which is about 8 times of the bulk silver resistivity (1.65 × 10-8 Ω·m). The AgNW electrical resistance is measured in temperature range of 10-300 K and fitted with the Bloch-Grüneisen formula. The fitting results show that the residue resistance is 153 Ω, the Debye temperature is 210 K and the electron-phonon coupling constant is (5.72 ± 0.24) × 10-8 Ω·m. Due to the surface scattering, the Debye temperature and the electron-phonon coupling constant are lower than those of bulk silver, and the residue resistance is bigger than that of bulk silver. Thermal conductivity of the single AgNW is calculated in the corresponding temperature range, which is the biggest at the temperature approaching the Debye temperature. The AgNW on PET substrate is the low temperature resistance material and is able to be operated stably at such a low temperature of 10 K.

Estimation of Phonon and Carrier Thermal Conductivities for Bulk Thermoelectric Materials Using Transport Properties

NASA Astrophysics Data System (ADS)

Otsuka, Mioko; Homma, Ryoei; Hasegawa, Yasuhiro

2017-05-01

The phonon and carrier thermal conductivities of thermoelectric materials were calculated using the Wiedemann-Franz law, Boltzmann equation, and a method we propose in this study called the Debye specific heat method. We prepared polycrystalline n-type doped bismuth telluride (BiTe) and bismuth antimony (BiSb) bulk alloy samples and measured six parameters (Seebeck coefficient, resistivity, thermal conductivity, thermal diffusivity, magneto-resistivity, and Hall coefficient). The carrier density and mobility were estimated for calculating the carrier thermal conductivity by using the Boltzmann equation. In the Debye specific heat method, the phonon thermal diffusivity, and thermal conductivity were calculated from the temperature dependence of the effective specific heat by using not only the measured thermal conductivity and Debye model, but also the measured thermal diffusivity. The carrier thermal conductivity was also evaluated from the phonon thermal conductivity by using the specific heat. The ratio of carrier thermal conductivity to thermal conductivity was evaluated for the BiTe and BiSb samples, and the values obtained using the Debye specific heat method at 300 K were 52% for BiTe and <5.5% for BiSb. These values are either considerably larger or smaller than those obtained using other methods. The Dulong-Petit law was applied to validate the Debye specific heat method at 300 K, which is significantly greater than the Debye temperature of the BiTe and BiSb samples, and it was confirmed that the phonon specific heat at 300 K has been accurately reproduced using our proposed method.

Debye temperature of metallic nanowires--an experimental determination from the resistance of metallic nanowires in the temperature range 4.2 K-300 K.

PubMed

Bid, Aveek; Bora, Achyut; Raychaudhuri, A K

2007-06-01

We have studied the resistance of metallic nanowires (silver and copper) as a function of the wire diameter in the temperature range 4.2 K-300 K. The nanowires with an average diameter of 15 nm-200 nm and length 6 microm were electrochemically deposited using polycarbonate membranes as template from AgNO3 and CuSO4, respectively. The wires after growth were removed from the membranes by dissolving the polymer in dichloromethane and their crystalline nature confirmed by XRD and TEM studies. The TEM study establishes that the nanowires are single crystalline and can have twin in them. The resistivity data was fitted to Bloch-Gruneisen theorem with the values of Debye temperature and the electron-acoustic phonon coupling constant as the two fit variables. The value of the Debye temperature obtained for the Ag wires was seen to match well with that of the bulk while for Cu wires a significant reduction was observed. The observed increase in resistivity with a decrease in the wire diameter could be explained as due to diffuse surface scattering of the conduction electrons.

Introduction to the theory and application of a unified Bohm criterion for arbitrary-ion-temperature collision-free plasmas with finite Debye lengths

NASA Astrophysics Data System (ADS)

Kos, L.; Jelić, N.; Kuhn, S.; Tskhakaya, D. D.

2018-04-01

At present, identifying and characterizing the common plasma-sheath edge (PSE) in the conventional fluid approach leads to intrinsic oversimplifications, while the kinetic one results in unusable over-generalizations. In addition, none of these approaches can be justified in realistic plasmas, i.e., those which are characterized by non-negligible Debye lengths and a well-defined non-negligible ion temperature. In an attempt to resolve this problem, we propose a new formulation of the Bohm criterion [D. Bohm, The Characteristics of Electrical Discharges in Magnetic Fields (McGraw-Hill, New York, 1949)], which is here expressed in terms of fluid, kinetic, and electrostatic-pressure contributions. This "unified" Bohm criterion consists of a set of two equations for calculating the ion directional energy (i.e., the mean directional velocity) and the plasma potential at the common PSE, and is valid for arbitrary ion-to-electron temperature ratios. It turns out to be exact at any point of the quasi-neutral plasma provided that the ion differential polytropic coefficient function (DPCF) of Kuhn et al. [Phys. Plasmas 13, 013503 (2006)] is employed, with the advantage that the DPCF is an easily measurable fluid quantity. Moreover, our unified Bohm criterion holds in plasmas with finite Debye lengths, for which the famous kinetic criterion formulated by Harrison and Thompson [Proc. Phys. Soc. 74, 145 (1959)] fails. Unlike the kinetic criterion in the case of negligible Debye length, the kinetic contribution to the unified Bohm criterion, arising due to the presence of negative and zero velocities in the ion velocity distribution function, can be calculated separately from the fluid term. This kinetic contribution disappears identically at the PSE, yielding strict equality of the ion directional velocity there and the ion sound speed, provided that the latter is formulated in terms of the present definition of DPCFs. The numerical values of these velocities are found for the Tonks-Langmuir collision-free, plane-parallel discharge model [Phys. Rev. 34, 876 (1929)], however, with the ion-source temperature extended here from the original (zero) value to arbitrary high ones. In addition, it turns out, that the charge-density derivative (in the potential "space") with respect to the potential exhibits two characteristic points, i.e., potentials, namely the points of inflection and maximum of that derivative (in the potential space), which stay "fixed" at their respective potentials independent of the Debye length until it is kept fairly small. Plasma quasi-neutrality appears well satisfied up to the first characteristic point/potential, so we identify that one as the plasma edge (PE). Adopting the convention that the sheath is a region characterized by considerable electrostatic pressure (energy density), we identify the second characteristic point/potential as the sheath edge (SE). Between these points, the charge density increases from zero to a finite value. Thus, the interval between the PE and SE, with the "fixed" width (in the potential "space") of about one third of the electron temperature, will be named the plasma-sheath transition (PST). Outside the PST, the electrostatic-pressure term and its derivatives turn out to be nearly identical with each other, independent of the particular values of the ion temperature and Debye length. In contrast, an increase in Debye lengths from zero to finite values causes the location of the sonic point/potential (laying inside the PST) to shift from the PE (for vanishing Debye length) towards the SE, while at the same time, the absolute value of the corresponding ion-sound velocity slightly decreases. These shifts turn out to be manageable with employing the mathematical concept of the plasma-to-sheath transition (different from, but related to our natural PST concept), resulting in approximate, but sufficiently reliable semi-analytic expressions, which are functions of the ion temperature and Debye length.

Dielectric relaxation of 2-ethyl-1-hexanol around the glass transition by thermally stimulated depolarization currents.

PubMed

Arrese-Igor, S; Alegría, A; Colmenero, J

2015-06-07

We explore new routes for characterizing the Debye-like and α relaxation in 2-ethyl-1-hexanol (2E1H) monoalcohol by using low frequency dielectric techniques including thermally stimulated depolarization current (TSDC) techniques and isothermal depolarization current methods. In this way, we have improved the resolution of the overlapped processes making it possible the analysis of the data in terms of a mode composition as expected for a chain-like response. Furthermore the explored ultralow frequencies enabled to study dynamics at relatively low temperatures close to the glass transition (Tg). Results show, on the one hand, that Debye-like and α relaxation timescales dramatically approach to each other upon decreasing temperature to Tg. On the other hand, the analysis of partial polarization TSDC data confirms the single exponential character of the Debye-like relaxation in 2E1H and rules out the presence of Rouse type modes in the scenario of a chain-like response. Finally, on crossing the glass transition, the Debye-like relaxation shows non-equilibrium effects which are further emphasized by aging treatment and would presumably emerge as a result of the arrest of the structural relaxation below Tg.

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.

The defect level and ideal thermal conductivity of graphene uncovered by residual thermal reffusivity at the 0 K limit

NASA Astrophysics Data System (ADS)

Xie, Yangsu; Xu, Zaoli; Xu, Shen; Cheng, Zhe; Hashemi, Nastaran; Deng, Cheng; Wang, Xinwei

2015-05-01

Due to its intriguing thermal and electrical properties, graphene has been widely studied for potential applications in sensor and energy devices. However, the reported value for its thermal conductivity spans from dozens to thousands of W m-1 K-1 due to different levels of alternations and defects in graphene samples. In this work, the thermal diffusivity of suspended four-layered graphene foam (GF) is characterized from room temperature (RT) down to 17 K. For the first time, we identify the defect level in graphene by evaluating the inverse of thermal diffusivity (termed ``thermal reffusivity'': Θ) at the 0 K limit. By using the Debye model of Θ = Θ0 + C × e-θ/2T and fitting the Θ-T curve to the point of T = 0 K, we identify the defect level (Θ0) and determine the Debye temperature of graphene. Θ0 is found to be 1878 s m-2 for the studied GF and 43-112 s m-2 for three highly crystalline graphite materials. This uncovers a 16-43-fold higher defect level in GF than that in pyrolytic graphite. In GF, the phonon mean free path solely induced by defects and boundary scattering is determined as 166 nm. The Debye temperature of graphene is determined to be 1813 K, which is very close to the average theoretical Debye temperature (1911 K) of the three acoustic phonon modes in graphene. By subtracting the defect effect, we report the ideal thermal diffusivity and conductivity (κideal) of graphene presented in the 3D foam structure in the range of 33-299 K. Detailed physics based on chemical composition and structure analysis are given to explain the κideal-T profile by comparing with those reported for suspended graphene.Due to its intriguing thermal and electrical properties, graphene has been widely studied for potential applications in sensor and energy devices. However, the reported value for its thermal conductivity spans from dozens to thousands of W m-1 K-1 due to different levels of alternations and defects in graphene samples. In this work, the thermal diffusivity of suspended four-layered graphene foam (GF) is characterized from room temperature (RT) down to 17 K. For the first time, we identify the defect level in graphene by evaluating the inverse of thermal diffusivity (termed ``thermal reffusivity'': Θ) at the 0 K limit. By using the Debye model of Θ = Θ0 + C × e-θ/2T and fitting the Θ-T curve to the point of T = 0 K, we identify the defect level (Θ0) and determine the Debye temperature of graphene. Θ0 is found to be 1878 s m-2 for the studied GF and 43-112 s m-2 for three highly crystalline graphite materials. This uncovers a 16-43-fold higher defect level in GF than that in pyrolytic graphite. In GF, the phonon mean free path solely induced by defects and boundary scattering is determined as 166 nm. The Debye temperature of graphene is determined to be 1813 K, which is very close to the average theoretical Debye temperature (1911 K) of the three acoustic phonon modes in graphene. By subtracting the defect effect, we report the ideal thermal diffusivity and conductivity (κideal) of graphene presented in the 3D foam structure in the range of 33-299 K. Detailed physics based on chemical composition and structure analysis are given to explain the κideal-T profile by comparing with those reported for suspended graphene. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr02012c

Vibrational properties of nanocrystals from the Debye Scattering Equation

DOE PAGES

Scardi, P.; Gelisio, L.

2016-02-26

One hundred years after the original formulation by Petrus J.W. Debije (aka Peter Debye), the Debye Scattering Equation (DSE) is still the most accurate expression to model the diffraction pattern from nanoparticle systems. A major limitation in the original form of the DSE is that it refers to a static domain, so that including thermal disorder usually requires rescaling the equation by a Debye-Waller thermal factor. The last is taken from the traditional diffraction theory developed in Reciprocal Space (RS), which is opposed to the atomistic paradigm of the DSE, usually referred to as Direct Space (DS) approach. Besides beingmore » a hybrid of DS and RS expressions, rescaling the DSE by the Debye-Waller factor is an approximation which completely misses the contribution of Temperature Diffuse Scattering (TDS). The present work proposes a solution to include thermal effects coherently with the atomistic approach of the DSE. Here, a deeper insight into the vibrational dynamics of nanostructured materials can be obtained with few changes with respect to the standard formulation of the DSE, providing information on the correlated displacement of vibrating atoms.« less

Low temperature heat capacities and thermodynamic functions described by Debye-Einstein integrals.

PubMed

Gamsjäger, Ernst; Wiessner, Manfred

2018-01-01

Thermodynamic data of various crystalline solids are assessed from low temperature heat capacity measurements, i.e., from almost absolute zero to 300 K by means of semi-empirical models. Previous studies frequently present fit functions with a large amount of coefficients resulting in almost perfect agreement with experimental data. It is, however, pointed out in this work that special care is required to avoid overfitting. Apart from anomalies like phase transformations, it is likely that data from calorimetric measurements can be fitted by a relatively simple Debye-Einstein integral with sufficient precision. Thereby, reliable values for the heat capacities, standard enthalpies, and standard entropies at T  = 298.15 K are obtained. Standard thermodynamic functions of various compounds strongly differing in the number of atoms in the formula unit can be derived from this fitting procedure and are compared to the results of previous fitting procedures. The residuals are of course larger when the Debye-Einstein integral is applied instead of using a high number of fit coefficients or connected splines, but the semi-empiric fit coefficients keep their meaning with respect to physics. It is suggested to use the Debye-Einstein integral fit as a standard method to describe heat capacities in the range between 0 and 300 K so that the derived thermodynamic functions are obtained on the same theory-related semi-empiric basis. Additional fitting is recommended when a precise description for data at ultra-low temperatures (0-20 K) is requested.

Study of 57Fe Mössbauer effect in RFe 2Zn 20 ( R = Lu, Yb, Gd)

DOE PAGES

Bud’ko, Sergey L.; Kong, Tai; Ma, Xiaoming; ...

2015-08-04

In this document we report measurements of 57Fe Mössbauer spectra for RFe 2Zn 20 ( R = Lu, Yb, Gd) from ~ 4.5 K to room temperature. The obtained isomer shift values are very similar for all three compounds, their temperature dependence was analyzed within the Debye model and resulted in an estimate of the Debye temperatures of 450-500 K. The values of quadrupole splitting at room temperature change with the cubic lattice constant a in a linear fashion. For GdFe 2Zn 20, ferromagnetic order is seen as an appearance of a sextet in the spectra. The 57Fe site hyperfinemore » field for T → 0 was evaluated to be ~ 2.4 T.« less

Correlated Debye model for atomic motions in metal nanocrystals

NASA Astrophysics Data System (ADS)

Scardi, P.; Flor, A.

2018-05-01

The Correlated Debye model for the mean square relative displacement of atoms in near-neighbour coordination shells has been extended to include the effect of finite crystal size. This correctly explains the increase in Debye-Waller coefficient observed for metal nanocrystals. A good match with Molecular Dynamics simulations of Pd nanocrystals is obtained if, in addition to the phonon confinement effect of the finite domain size, proper consideration is also given to the static disorder component caused by the undercoordination of surface atoms. The new model, which addresses the analysis of the Pair Distribution Function and powder diffraction data collected at different temperatures, was preliminarily tested on recently published experimental data on nanocrystalline Pt powders.

The defect level and ideal thermal conductivity of graphene uncovered by residual thermal reffusivity at the 0 K limit.

PubMed

Xie, Yangsu; Xu, Zaoli; Xu, Shen; Cheng, Zhe; Hashemi, Nastaran; Deng, Cheng; Wang, Xinwei

2015-06-14

Due to its intriguing thermal and electrical properties, graphene has been widely studied for potential applications in sensor and energy devices. However, the reported value for its thermal conductivity spans from dozens to thousands of W m(-1) K(-1) due to different levels of alternations and defects in graphene samples. In this work, the thermal diffusivity of suspended four-layered graphene foam (GF) is characterized from room temperature (RT) down to 17 K. For the first time, we identify the defect level in graphene by evaluating the inverse of thermal diffusivity (termed "thermal reffusivity": Θ) at the 0 K limit. By using the Debye model of Θ = Θ0 + C× e(-θ/2T) and fitting the Θ-T curve to the point of T = 0 K, we identify the defect level (Θ0) and determine the Debye temperature of graphene. Θ0 is found to be 1878 s m(-2) for the studied GF and 43-112 s m(-2) for three highly crystalline graphite materials. This uncovers a 16-43-fold higher defect level in GF than that in pyrolytic graphite. In GF, the phonon mean free path solely induced by defects and boundary scattering is determined as 166 nm. The Debye temperature of graphene is determined to be 1813 K, which is very close to the average theoretical Debye temperature (1911 K) of the three acoustic phonon modes in graphene. By subtracting the defect effect, we report the ideal thermal diffusivity and conductivity (κideal) of graphene presented in the 3D foam structure in the range of 33-299 K. Detailed physics based on chemical composition and structure analysis are given to explain the κideal-T profile by comparing with those reported for suspended graphene.

Effective screening length and quasiuniversality for the restricted primitive model of an electrolyte solution.

PubMed

Janecek, Jirí; Netz, Roland R

2009-02-21

Monte Carlo simulations for the restricted primitive model of an electrolyte solution above the critical temperature are performed at a wide range of concentrations and temperatures. Thermodynamic properties such as internal energy, osmotic coefficient, activity coefficient, as well as spatial correlation functions are determined. These observables are used to investigate whether quasiuniversality in terms of an effective screening length exists, similar to the role played by the effective electron mass in solid-state physics. To that end, an effective screening length is extracted from the asymptotic behavior of the Fourier-transformed charge-correlation function and plugged into the Debye-Huckel limiting expressions for various thermodynamic properties. Comparison with numerical results is favorable, suggesting that correlation and other effects not captured on the Debye-Huckel limiting level can be successfully incorporated by a single effective parameter while keeping the functional form of Debye-Huckel expressions. We also compare different methods to determine mean ionic activity coefficient in molecular simulations and check the internal consistency of the numerical data.

First-principles study on the thermal expansion of Ni-X binary alloys based on the quasi-harmonic Debye model

NASA Astrophysics Data System (ADS)

Shin, Yongjin; Jung, Woo-Sang; Lee, Young-Su

2016-11-01

In this study, we use the quasi-harmonic Debye model to predict the coefficient of thermal expansion of Ni- X binary alloys. The method bridges between the macroscopic elastic behavior and thermodynamic properties of materials without an expensive calculation of the volume dependence of the phonon density of states. Furthermore, the Grüneisen parameter is derived from the volume dependence of the Debye temperature, which is calculated from the first-principles elastic stiffness constants. The experimental coefficient of thermal expansion (CTE) of pure nickel is well reproduced, especially in the low temperature region. Among the few alloying elements tested, Al is predicted to slightly decrease the CTE whereas Mo and W are more effective in reducing the CTE. For the cases of Ni-X binary alloy systems, where the variation in the CTE is relatively small, the method used here appears to perform better than certain other formulations that rely entirely on the energy vs. volume relationship.

Effects of temperature and pressure on thermodynamic properties of Cd0.50 Zn0.50 Se alloy

NASA Astrophysics Data System (ADS)

Aarifeen, Najm ul; Afaq, A.

2017-09-01

Thermodynamic properties of \\text{C}{{\\text{d}}0.50} \\text{Z}{{\\text{n}}0.50} Se alloy are studied using quasi harmonic model for pressure range 0-10 GPa and temperature range 0-1000 K. The structural optimization is obtained by self consistent field calculations and full-potential linear muffin-tin orbital method with GGA+U as an exchange correlation functional where U=2.3427 eV is the hubbard potential. The effects of temperature and pressure on the bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy and Debye temperature are found to decrease with increasing temperature while there is an increasing behavior when the pressure rises. Whereas internal energy has increasing trend with rises in temperature and it almost remains insensitive to pressure. The entropy of the system increases (decreases) with a rise of pressure (temperature).

Self-consistent description of a system of interacting phonons

NASA Astrophysics Data System (ADS)

Poluektov, Yu. M.

2015-11-01

A proposal for a method of self-consistent description of phonon systems. This method generalizes the Debye model to account for phonon-phonon interaction. The idea of "self-consistent" phonons is introduced; their speed depends on the temperature and is determined by solving a non-linear equation. The Debye energy is also a function of the temperature within the framework of the proposed approach. The thermodynamics of "self-consistent" phonon gas are built. It is shown that at low temperatures the cubic law temperature dependence of specific heat acquires an additional term that is proportional to the seventh power of the temperature. This seems to explain the reason why the cubic law for specific heat is observed only at relatively low temperatures. At high temperatures, the theory predicts a linear deviation with respect to temperature from the Dulong-Petit law, which is observed experimentally. A modification to the melting criteria is considered, to account for the phonon-phonon interaction.

Thermodynamic properties of OsB under high temperature and high pressure

NASA Astrophysics Data System (ADS)

Chen, Hai-Hua; Li, Zuo; Cheng, Yan; Bi, Yan; Cai, Ling-Cang

2011-09-01

The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67×10 -5 1/K and 2.01×10 -5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.

Quantum statistical effects in the mass transport of interstitial solutes in a crystalline solid

NASA Astrophysics Data System (ADS)

Woo, C. H.; Wen, Haohua

2017-09-01

The impact of quantum statistics on the many-body dynamics of a crystalline solid at finite temperatures containing an interstitial solute atom (ISA) is investigated. The Mori-Zwanzig theory allows the many-body dynamics of the crystal to be formulated and solved analytically within a pseudo-one-particle approach using the Langevin equation with a quantum fluctuation-dissipation relation (FDR) based on the Debye model. At the same time, the many-body dynamics is also directly solved numerically via the molecular dynamics approach with a Langevin heat bath based on the quantum FDR. Both the analytical and numerical results consistently show that below the Debye temperature of the host lattice, quantum statistics significantly impacts the ISA transport properties, resulting in major departures from both the Arrhenius law of diffusion and the Einstein-Smoluchowski relation between the mobility and diffusivity. Indeed, we found that below one-third of the Debye temperature, effects of vibrations on the quantum mobility and diffusivity are both orders-of-magnitude larger and practically temperature independent. We have shown that both effects have their physical origin in the athermal lattice vibrations derived from the phonon ground state. The foregoing theory is tested in quantum molecular dynamics calculation of mobility and diffusivity of interstitial helium in bcc W. In this case, the Arrhenius law is only valid in a narrow range between ˜300 and ˜700 K. The diffusivity becomes temperature independent on the low-temperature side while increasing linearly with temperature on the high-temperature side.

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

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.

Order-disorder effects on the elastic properties of CuMPt6 (M=Cr and Co) compounds

NASA Astrophysics Data System (ADS)

Huang, Shuo; Li, Rui-Zi; Qi, San-Tao; Chen, Bao; Shen, Jiang

2014-04-01

The elastic properties of CuMPt6 (M=Cr and Co) in disordered face-centered cubic (fcc) structure and ordered Cu3Au-type structure are studied with lattice inversion embedded-atom method. The calculated lattice constant and Debye temperature agree quite well with the comparable experimental data. The obtained formation enthalpy demonstrates that the Cu3Au-type structure is energetically more favorable. Numerical estimates of the elastic constants, bulk/shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, and Debye temperature for both compounds are performed, and the results suggest that the disordered fcc structure is much softer than the ordered Cu3Au-type structure.

Two loop renormalization of the magnetic coupling in hot QCD

NASA Astrophysics Data System (ADS)

Giovannangeli, P.

2004-04-01

Well above the critical temperature hot QCD is described by 3d electrostatic QCD with gauge coupling gE and Debye mass mE. We integrate out the Debye scales to two loop accuracy and find for the gauge coupling in the resulting magnetostatic action gM2=gE21-{1}/{48}{gE2N}/{πmE}-{17}/{4608}{gE2N}/{πmE}2+O{gE2N}/{πmE}3.

Magnetic field tunable dielectric dispersion in successive field-induced magnetic phases of the geometrically frustrated magnet CuFeO2 up to 28 T

NASA Astrophysics Data System (ADS)

Tamatsukuri, H.; Mitsuda, S.; Hiroura, K.; Nakajima, T.; Fujihala, M.; Yamano, M.; Toshioka, Y.; Kaneko, C.; Takehana, K.; Imanaka, Y.; Terada, N.; Kitazawa, H.

2018-06-01

We find magnetic-field-dependent dielectric dispersions specific to successive field-induced magnetic phases of a geometrically frustrated magnet CuFeO2 up to 28 T. The dielectric dispersions in the three field-induced collinear-commensurate magnetic phases are well described by the superposition of Debye-type relaxations, and the number of contributions to the Debye-type dispersions differs in these phases. In contrast, the dielectric dispersions in the noncollinear-incommensurate phase, known as a spin-driven ferroelectric phase, cannot be simply described by the Debye-type relaxations. In addition, we find that the temperature dependence of the Debye relaxation frequencies follows the Arrhenius law, and that the activation energies derived from the Arrhenius equation also depend on the magnetic field. Considering the magnetostriction effect in combination with elongation/contraction of spins resulting from the application of a magnetic field, we show that the number of Debye relaxation components is equivalent to the number of states of local Fe3O clusters determined by oxygen displacement within a triangular Fe lattice. Based on this correspondence, we propose a possible explanation that excess charges resulting from a lack of stoichiometry hop over the double-well potentials within each local Fe3O cluster, like small polarons.

Electron spin relaxation governed by Raman processes both for Cu2+ ions and carbonate radicals in KHCO3 crystals: EPR and electron spin echo studies

NASA Astrophysics Data System (ADS)

Hoffmann, Stanislaw K.; Goslar, Janina; Lijewski, Stefan

2012-08-01

EPR studies of Cu2+ and two free radicals formed by γ-radiation were performed for KHCO3 single crystal at room temperature. From the rotational EPR results we concluded that Cu2+ is chelated by two carbonate molecules in a square planar configuration with spin-Hamiltonian parameters g|| = 2.2349 and A|| = 18.2 mT. Free radicals were identified as neutral HOCOrad with unpaired electron localized on the carbon atom and a radical anion CO3·- with unpaired electron localized on two oxygen atoms. The hyperfine splitting of the EPR lines by an interaction with a single hydrogen atom of HOCOrad was observed with isotropic coupling constants ao = 0.31 mT. Two differently oriented radical sites were identified in the crystal unit cell. Electron spin-lattice relaxation measured by electron spin echo methods shows that both Cu2+ and free radicals relax via two-phonon Raman processes with almost the same relaxation rate. The temperature dependence of the relaxation rate 1/T1 is well described with the effective Debye temperature ΘD = 175 K obtained from a fit to the Debye-type phonon spectrum. We calculated a more realistic Debye temperature value from available elastic constant values of the crystal as ΘD = 246 K. This ΘD-value and the Debye phonon spectrum approximation give a much worse fit to the experimental results. Possible contributions from a local mode or an optical mode are considered and it is suggested that the real phonon spectrum should be used for the relaxation data interpretation. It is unusual that free radicals in KHCO3 relax similarly to the well localized Cu2+ ions, which suggests a small destruction of the host crystal lattice by the ionizing irradiation allowing well coupling between radical and lattice dynamics.

First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature

NASA Astrophysics Data System (ADS)

Wen, Zhiqin; Zhao, Yuhong; Hou, Hua; Chen, Liwen

2018-05-01

First-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young's modulus E of nickel silicides (i.e., β-Ni3Si, δ-Ni2Si, θ-Ni2Si, ɛ-NiSi, and θ-Ni2Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni2Si and θ-Ni2Si, when the stress is applied, while that for β-Ni3Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni3Si > δ-Ni2Si > θ-Ni2Si > ɛ-NiSi > θ-Ni2Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ɛ-NiSi > β-Ni3Si > δ-Ni2Si > θ-Ni2Si > θ-Ni2Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C p of nickel silicides are proportional to T 3 at low temperature, subsequently, αV and C p show modest linear change at high temperature, whereas C v obeys the Dulong-Petit limit. In addition, β-Ni3Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel-silicon alloys.

Continuum limit of the vibrational properties of amorphous solids.

PubMed

Mizuno, Hideyuki; Shiba, Hayato; Ikeda, Atsushi

2017-11-14

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law.

Continuum limit of the vibrational properties of amorphous solids

PubMed Central

Mizuno, Hideyuki; Ikeda, Atsushi

2017-01-01

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law. PMID:29087941

Experimental confirmation of stable, small-debye-length, pure-electron-plasma equilibria in a stellarator.

PubMed

Kremer, J P; Pedersen, T Sunn; Lefrancois, R G; Marksteiner, Q

2006-09-01

The creation of the first small-Debye length, low temperature pure electron plasmas in a stellarator is reported. A confinement time of 20 ms has been measured. The long confinement time implies the existence of macroscopically stable equilibria and that the single particle orbits are well confined despite the lack of quasisymmetry in the device, the Columbia non-neutral torus. This confirms the beneficial confinement effects of strong electric fields and the resulting rapid E x B rotation of the electrons. The particle confinement time is presently limited by the presence of bulk insulating materials in the plasma, rather than any intrinsic plasma transport processes. A nearly flat temperature profile is seen in the inner part of the plasma.

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

NASA Astrophysics Data System (ADS)

Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

2018-06-01

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

Thermodynamic properties and theoretical rocket performance of hydrogen to 100,000 K and 1.01325 x 10 to the 8th power N/sq m

NASA Technical Reports Server (NTRS)

Patch, R. W.

1971-01-01

The composition and thermodynamic properties were calculated for 100 to 110,000 K and 1.01325 x 10 to the 2nd power to 1.01325 x 10 to the 8th power N/sq m for chemical equilibrium in the Debye-Huckel and ideal-gas approximations. Quantities obtained were the concentrations of hydrogen atoms, protons, free electrons, hydrogen molecules, negative hydrogen ions, hydrogen diatomic molecular ions, and hydrogen triatomic molecular ions, and the enthalpy, entropy, average molecular weight, specific heat at constant pressure, density, and isentropic exponent. Electronically excited states of H and H2 were included. Choked, isentropic, one-dimensional nozzle flow with shifting chemical equilibrium was calculated to the Debye-Huckel and ideal-gas approximations for stagnation temperatures from 2500 to 100,000 K. The mass flow per unit throat area and the sonic flow factor were obtained. The pressure ratio, temperature, velocity, and ideal and vacuum specific impulses at the throat and for pressure ratios as low as 0.000001 downstream were found. For high temperatures at pressures approaching 1.01325 x 10 to the 8th power N/sq m, the ideal-gas approximation was found to be inadequate for calculations of composition, precise thermodynamic properties, and precise nozzle flow. The greatest discrepancy in nozzle flow occurred in the exit temperature, which was as much as 21 percent higher when the Debye-Huckel approximation was used.

High temperature dielectric relaxation anomaly of Y³⁺ and Mn²⁺ doped barium strontium titanate ceramics

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

Yan, Shiguang; Mao, Chaoliang, E-mail: maochaoliang@mail.sic.ac.cn, E-mail: xldong@mail.sic.ac.cn; Wang, Genshui

2014-10-14

Relaxation like dielectric anomaly is observed in Y³⁺ and Mn²⁺ doped barium strontium titanate ceramics when the temperature is over 450 K. Apart from the conventional dielectric relaxation analysis method with Debye or modified Debye equations, which is hard to give exact temperature dependence of the relaxation process, dielectric response in the form of complex impedance, assisted with Cole-Cole impedance model corrected equivalent circuits, is adopted to solve this problem and chase the polarization mechanism in this paper. Through this method, an excellent description to temperature dependence of the dielectric relaxation anomaly and its dominated factors are achieved. Further analysismore » reveals that the exponential decay of the Cole distribution parameter n with temperature is confirmed to be induced by the microscopic lattice distortion due to ions doping and the interaction between the defects. At last, a clear sight to polarization mechanism containing both the intrinsic dipolar polarization and extrinsic distributed oxygen vacancies hopping response under different temperature is obtained.« less

Elastic, thermodynamic and optical behavior of V2AC (A = Al, Ga) MAX phases

NASA Astrophysics Data System (ADS)

Khatun, M. R.; Ali, M. A.; Parvin, F.; Islam, A. K. M. A.

This article reports the first-principles calculations of yet unexplored Mulliken bond population, Vickers hardness, thermodynamic and optical properties of MAX phases V2AC (A = Al, Ga). We have also revisited the structural and elastic properties of these phases in order to assess the reliability of our calculations. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient have been successfully estimated through the quasi-harmonic Debye model in the temperature range from 0 to 1000 K and the pressure range from 0 to 50 GPa. The optical properties such as the dielectric function, refractive index, photoconductivity, absorption coefficients, reflectivity and loss function are also evaluated for the first time. The reflectivity is found to be high which indicates that V2AC (A = Al, Ga) having the same characteristics could be good candidate materials to reduce solar heating up to ∼15 eV.

Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale.

PubMed

Monaco, Giulio; Mossa, Stefano

2009-10-06

The low-temperature thermal properties of dielectric crystals are governed by acoustic excitations with large wavelengths that are well described by plane waves. This is the Debye model, which rests on the assumption that the medium is an elastic continuum, holds true for acoustic wavelengths large on the microscopic scale fixed by the interatomic spacing, and gradually breaks down on approaching it. Glasses are characterized as well by universal low-temperature thermal properties that are, however, anomalous with respect to those of the corresponding crystalline phases. Related universal anomalies also appear in the low-frequency vibrational density of states and, despite a longstanding debate, remain poorly understood. By using molecular dynamics simulations of a model monatomic glass of extremely large size, we show that in glasses the structural disorder undermines the Debye model in a subtle way: The elastic continuum approximation for the acoustic excitations breaks down abruptly on the mesoscopic, medium-range-order length scale of approximately 10 interatomic spacings, where it still works well for the corresponding crystalline systems. On this scale, the sound velocity shows a marked reduction with respect to the macroscopic value. This reduction turns out to be closely related to the universal excess over the Debye model prediction found in glasses at frequencies of approximately 1 THz in the vibrational density of states or at temperatures of approximately 10 K in the specific heat.

First-Principles Calculations on the Origin of Mechanical Properties and Electronic Structures of 5d Transition Metal Monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt)

NASA Astrophysics Data System (ADS)

Fukuichi, Masayuki; Momida, Hiroyoshi; Geshi, Masaaki; Michiuchi, Masato; Sogabe, Koichi; Oguchi, Tamio

2018-04-01

Much is not systematically known about the origin of mechanical properties among 5d transition metal carbides including tungsten carbide. In order to understand the microscopic origin of hardness, the mechanical properties and electronic structures of 5d transition metal monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt) in five different structures (NaCl, WC, ZnS, CsCl, and NiAs type) are analyzed using first-principles calculations based on the density functional theory. Our results would indicate that WC-type WC and NiAs-type ReC have the highest and second highest hardness among all of the MC, respectively, in terms of the Debye temperature. By examining the Debye temperature in the series, it is found that MC in the range of less and more than half filled 5d shells are brittle and ductile, respectively. Our results would indicate that filling in the bonding and anti-bonding states contributes to brittleness and ductility. The Debye temperature could be a key to understanding hardness in terms of bulk and shear moduli. In addition, we evaluate some other structural properties such as equilibrium volume, formation enthalpy, and elastic constant to investigate structural stability. Based on the theoretical findings, the microscopic mechanisms of hardness and brittleness in the transition metal carbides are discussed.

Interactive visualization of multi-data-set Rietveld analyses using Cinema:Debye-Scherrer.

PubMed

Vogel, Sven C; Biwer, Chris M; Rogers, David H; Ahrens, James P; Hackenberg, Robert E; Onken, Drew; Zhang, Jianzhong

2018-06-01

A tool named Cinema:Debye-Scherrer to visualize the results of a series of Rietveld analyses is presented. The multi-axis visualization of the high-dimensional data sets resulting from powder diffraction analyses allows identification of analysis problems, prediction of suitable starting values, identification of gaps in the experimental parameter space and acceleration of scientific insight from the experimental data. The tool is demonstrated with analysis results from 59 U-Nb alloy samples with different compositions, annealing times and annealing temperatures as well as with a high-temperature study of the crystal structure of CsPbBr 3 . A script to extract parameters from a series of Rietveld analyses employing the widely used GSAS Rietveld software is also described. Both software tools are available for download.

Interactive visualization of multi-data-set Rietveld analyses using Cinema:Debye-Scherrer

PubMed Central

Biwer, Chris M.; Rogers, David H.; Ahrens, James P.; Hackenberg, Robert E.; Onken, Drew; Zhang, Jianzhong

2018-01-01

A tool named Cinema:Debye-Scherrer to visualize the results of a series of Rietveld analyses is presented. The multi-axis visualization of the high-dimensional data sets resulting from powder diffraction analyses allows identification of analysis problems, prediction of suitable starting values, identification of gaps in the experimental parameter space and acceleration of scientific insight from the experimental data. The tool is demonstrated with analysis results from 59 U–Nb alloy samples with different compositions, annealing times and annealing temperatures as well as with a high-temperature study of the crystal structure of CsPbBr3. A script to extract parameters from a series of Rietveld analyses employing the widely used GSAS Rietveld software is also described. Both software tools are available for download. PMID:29896062

Lattice distortions in complex oxides and their relation to the thermal properties

NASA Astrophysics Data System (ADS)

Srivastava, Archana; Gaur, N. K.

2018-05-01

We have investigated the various lattice distortions in complex oxides Ca1-xLaxMnO3 and its effect on elastic and thermal properties of these perovskite manganites, especially Debye temperature of these complex oxides. The revealed data on Bulk modulus and Debye temperature studied as a function of lattice distortions using a novel atomistic approach of Atom in Molecules(AIM) theory and Modified Rigid Ion Model (MRIM) are in closer agreement with the available experimental data for some concentrations (x) of Ca1-xLaxMnO3. We demonstrate that the distortions introduced due to electron concentration, size mismatch and JT effects are the dominant factor, whereas charge mismatch and buckling of Mn-O-Mn angle influence the thermal properties to a lesser degree in the ferromagnetic state.

First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

NASA Astrophysics Data System (ADS)

Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

2018-02-01

First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

Effect of High Pressure and Temperature on Structural, Thermodynamic and Thermoelectric Properties of Quaternary CoFeCrAl Alloy

NASA Astrophysics Data System (ADS)

Bhat, Tahir Mohiuddin; Gupta, Dinesh C.

2018-03-01

Employing first-principles based on density functional theory we have investigated the structural, magneto-electronic, thermoelectric and thermodynamic properties of quaternary Heusler alloy CoFeCrAl. Electronic band structure displays that CoFeCrAl is an indirect band gap semiconductor in spin-down state with the band gap value of 0.65 eV. Elastic constants reveal CoFeCrAl is a mechanically stable structure having a Debye temperature of 648 K along with a high melting temperature (2130 K). The thermoelectric properties in the temperature range 50-800 K have been calculated. CoFeCrAl possesses a high Seebeck coefficient of - 46 μV/K at room temperature along with the huge power factor of ˜ 4.8 (1012 μW cm-1 K-2 s-1) which maximizes the figure-of-merit up to ˜ 0.75 at 800 K temperature and suggesting CoFeCrAl as potential thermoelectric material. The effect of high pressure and high temperature on the thermal expansion, Grüneisen parameter and heat capacity were also studied by using the quasi-harmonic Debye model.

Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

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

Sharma, Sheetal; Department of Physics, Panjab University, Chandigarh 160014; Verma, A.S., E-mail: ajay_phy@rediffmail.com

2014-05-01

Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potentialmore » linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.« less

Thermodynamics of high temperature, Mie-Gruneisen solids

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

Lemons, Don S.; Lund, Carl M.

1999-12-01

We construct a set of equations of state for condensed matter at temperatures well above the Debye temperature. These equations incorporate the Mie-Gruneisen equation of state and generic properties of high temperature solids. They are simple enough to provide an alternative to the ideal gas and the van der Waals equations of state for illustrating thermodynamic concepts. (c) 1999 American Association of Physics Teachers.

First-Principles Study of Structural, Electronic, Optical, and Thermal Properties of BeSiSb2 and MgSiSb2

NASA Astrophysics Data System (ADS)

Benlamari, S.; Boukhtouta, M.; Taïri, L.; Meradji, H.; Amirouche, L.; Ghemid, S.

2018-03-01

Structural, electronic, optical, and thermal properties of ternary II-IV-V2 (BeSiSb2 and MgSiSb2) chalcopyrite semiconductors have been calculated using the full-potential linearized augmented plane wave scheme␣in the generalized gradient approximation. The optimized equilibrium structural parameters ( a, c, and u) are in good agreement with theoretical results obtained using other methods. The band structure and density of states reveal that BeSiSb2 has an indirect (Γ-Z) bandgap of about 0.61 eV, whereas MgSiSb2 has a direct (Γ-Γ) bandgap of 0.80 eV. The dielectric function, refractive index, and extinction coefficient were calculated to investigate the optical properties, revealing that BeSiSb2 and MgSiSb2 present very weak birefringence. The temperature dependence of the volume, bulk modulus, Debye temperature, and heat capacities ( C v and C p) was predicted using the quasiharmonic Debye model at different pressures. Significant differences in properties are observed at high pressure and high temperature. We predict that, at 300 K and 0 GPa, the heat capacity at constant volume C v, heat capacity at constant pressure C P, Debye temperature θ D, and Grüneisen parameter γ will be about 94.91 J/mol K, 98.52 J/mol K, 301.30 K, and 2.11 for BeSiSb2 and about 96.08 J/mol K, 100.47 J/mol K, 261.38 K, and 2.20 for MgSiSb2, respectively.

Non-Debye domain-wall-induced dielectric response in Sr0.61-xCexBa0.39Nb2O6

NASA Astrophysics Data System (ADS)

Kleemann, W.; Dec, J.; Miga, S.; Woike, Th.; Pankrath, R.

2002-06-01

Two different non-Debye dielectric spectra are observed in a polydomain relaxor-ferroelectric Sr0.61-xBa0.39Nb2O6:Ce3+x single crystal in the vicinity of its transition temperature, Tc~320 K. At infralow frequencies the susceptibility varies as χ*~ω-β, β~0.2, and is attributed to an irreversible creep-like viscous motion of domain walls, while logarithmic dispersion due to reversible wall relaxation [T. Nattermann, Y. Shapir, and I. Vilfan, Phys. Rev. B 42, 8577 (1990)] occurs at larger ω.

Temperature dependence of water-water and ion-water correlations in bulk water and electrolyte solutions probed by femtosecond elastic second harmonic scattering

NASA Astrophysics Data System (ADS)

Chen, Yixing; Dupertuis, Nathan; Okur, Halil I.; Roke, Sylvie

2018-06-01

The temperature dependence of the femtosecond elastic second harmonic scattering (fs-ESHS) response of bulk light and heavy water and their electrolyte solutions is presented. We observe clear temperature dependent changes in the hydrogen (H)-bond network of water that show a decrease in the orientational order of water with increasing temperature. Although D2O has a more structured H-bond network (giving rise to more fs-ESHS intensity), the relative temperature dependence is larger in H2O. The changes are interpreted in terms of the symmetry of H-bonds and are indicators of nuclear quantum effects. Increasing the temperature in electrolyte solutions decreases the influence of the total electrostatic field from ions on the water-water correlations, as expected from Debye-Hückel theory, since the Debye length becomes longer. The effects are, however, 1.9 times (6.3 times) larger than those predicted for H2O (D2O). Since fs-ESHS responses can be computed from known molecular coordinates, our observations provide a unique opportunity to refine quantum mechanical models of water.

Effect of hydrostatic pressure on physical properties of strontium based fluoroperovskites for novel applications

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2018-02-01

Density functional theory (DFT) is employed to calculate the effect of pressure variation on electronic structure, elastic parameters, mechanical durability, and thermodynamic aspects of SrRbF3, in combination with Quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which cubic stability of SrRbF3 fluoroperovskite remains valid. Significant influence of compression on wide range of elastic parameters and related mechanical properties have been discussed, to utilize this material in low birefringence lens fabrication technology. Apart of linear dependence on elastic coefficients, transition from brittle to ductile behavior is also observed at elevated pressure ranges. Moreover, successful prediction of important thermodynamic aspects such as volume expansion coefficient (α), Debye temperature (θ D), heat capacities (Cp and Cv) are also done within wide pressure and temperature ranges.

Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite { CsMF}3 (M = Be and Mg)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, A.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

2012-12-01

The structural and electronic properties of the cubic fluoroperoveskite { CsBeF}3 and { CsMgF}3 have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that { CsBeF}_{3 } has an indirect bandgap, whereas { CsMgF}3 has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for { CsBeF}3 and { CsMgF}3 compounds are investigated for the first time.

Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2017-09-01

Investigation of band structure and thermo-physical response of new quaternary CoVTiAl Heusler alloy within the frame work of density functional theory has been analyzed. 100% spin polarization with ferromagnetic stable ground state at the optimized lattice parameter of 6.01 Å is predicted for the compound. Slater-Pauling rule for the total magnetic moment of 3 μB and an indirect semiconducting behavior is also seen for the compound. In order to perfectly analyze the thermo-physical response, the lattice thermal conductivity and thermodynamic properties have been calculated. Thermal effects on some macroscopic properties of CoVTiAl are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, volume expansion coefficient, heat capacities, and Debye temperature with pressure and temperature in the ranges of 0 GPa to 15 GPa and 0 K to 800 K have been obtained.

Low-temperature specific heat of the quasi-two-dimensional charge-density wave compound KMo6O17

NASA Astrophysics Data System (ADS)

Wang, Junfeng; Xiong, Rui; Yin, Di; Li, Changzhen; Tang, Zheng; Wang, Ququan; Shi, Jing; Wang, Yue; Wen, Haihu

2006-05-01

Low temperature specific heat (Cp) of quasi-two-dimensional charge-density wave (CDW) compound KMo6O17 has been studied by a relaxation method from 2to48K under zero and 12T magnetic fields. The results show that no specific heat anomaly is found at 16K under both zero and 12T magnetic fields, although an anomaly is clearly observed in the resistivity and magnetoresistance measurements. From the data between 2 and 4K , the density of states at Fermi level is estimated as 0.2eV-1permolecule and the Debye temperature is extracted to be 418K . A bump appearing in Cp/T3 is found between 4 and 48K centered around 12.5-15K , indicating that the phason excitations contribute to the total specific heat similarly as in quasi-one-dimensional CDW conductors. Using a modified Debye model, a pinning frequency of 0.73THz for KMo6O17 is estimated from the phason contribution.

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.

Dissociation of heavy quarkonium in hot QCD medium in a quasiparticle model

NASA Astrophysics Data System (ADS)

Agotiya, Vineet Kumar; Chandra, Vinod; Jamal, M. Yousuf; Nilima, Indrani

2016-11-01

Following a recent work on the effective description of the equations of state for hot QCD obtained from a hard thermal loop expression for the gluon self-energy, in terms of the quasigluons and quasiquarks and antiquarks with respective effective fugacities, the dissociation process of heavy quarkonium in hot QCD medium has been investigated. This has been done by investigating the medium modification to a heavy quark potential. The medium-modified potential has a quite different form (a long-range Coulomb tail in addition to the usual Yukawa term) in contrast to the usual picture of Debye screening. The flavor dependence binding energies of the heavy quarkonia states and the dissociation temperature have been obtained by employing the Debye mass for pure gluonic and full QCD case computed employing the quasiparticle picture. Thus, estimated dissociation patterns of the charmonium and bottomonium states, considering Debye mass from different approaches in the pure gluonic case and full QCD, have shown good agreement with the other potential model studies.

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

Thermal expansion of coesite determined by synchrotron powder X-ray diffraction

NASA Astrophysics Data System (ADS)

Kulik, Eleonora; Murzin, Vadim; Kawaguchi, Shogo; Nishiyama, Norimasa; Katsura, Tomoo

2018-05-01

Thermal expansion of synthetic coesite was studied with synchrotron powder X-ray diffraction in the temperature range of 100-1000 K. We determined the unit cell parameters of monoclinic coesite (a, b, c, and β) every 50 K in this temperature range. We observed that a and b parameters increase with increasing temperature, while c decreases. The β angle also decreases with temperature and approaches 120°. As a result, the unit cell volume expands by only 0.7% in this temperature range. Our measurements provide thermal expansion coefficients of coesite as a function of temperature: it increases from 3.4 × 10-6 K-1 at 100 K to 9.3 × 10-6 K-1 at 600 K and remains nearly constant above this temperature. The Suzuki model based on the zero-pressure Mie-Grüneisen equation of state was implemented to fit the unit cell volume data. The refined parameters are {V_0} = 546.30(2) Å3, Q = 7.20(12) × 106 J/mol and {θ D} = 1018(43) K, where {θ D} is the Debye temperature and {V_0} is the unit cell volume at 0 K with an assumption that {K^' } is equal to 1.8. The obtained Debye temperature is consistent with that determined in a previous study for heat capacity measurements.

The thermal expansion of ScAlO3 — A silicate perovskite analogue

NASA Astrophysics Data System (ADS)

Hill, R. J.; Jackson, Ian

1990-01-01

The crystal structure of ScAlO3 has been refined at temperatures up to 1100° C on the basis of x-ray powder diffraction data. The thermal expansion is adequately described by a Grüneisen-Debye model with the elastic Debye temperature and an effective Grüneisen parameter of 1.6. The volumetric thermal expansion of 3.0% between 10 and 1100° C, corresponding to a mean thermal expansion coefficient of 2.7 × 10-5 K-1, is entirely attributable to the expansion of the AlO6 octahedra. The interoctahedral angles, though not fixed by symmetry, do not vary significantly with temperature —indicating that the expansivities of the constituent AlO6 and distorted ScO8 polyhedra are well matched. Similar considerations of polyhedral expansivity suggest thermal expansion coefficients of ˜2 × 10-5K-1 for cubic CaSiO3 perovskite and a value between 2 × 10-5 K-1 and 4 × 10-5 K-1 for MgSiO3 perovskite. The lower value is consistent with the reconnaissance measurements for Mg0.9Fe0.1SiO3 (Knittle et al. 1986) below 350° C, with low-temperature measurements of single-crystal MgSiO3 (Ross and Hazen 1989), and with the results of some recent calculations. The markedly greater expansivity ˜4 × 10-5 K-1 measured at higher temperatures (350 570° C) by Knittle et al. is inconsistent with the simple Grüneisen-Debye quasiharmonic model and may reflect the marginal metastability of the orthorhombic perovskite phase. Under these circumstances, extrapolation of the measured expansivity is hazardous and may result in the under-estimation of lower mantle densities and the drawing of inappropriate inferences concerning the need for chemical stratification of the Earth's mantle.

Pressure effect on the structural, phonon, elastic and thermodynamic properties of L12 phase RH3TA: First-principles calculations

NASA Astrophysics Data System (ADS)

Wang, Leini; Jian, Zhang; Ning, Wei

2018-06-01

The phonon, elastic and thermodynamic properties of L12 phase Rh3Ta have been investigated by the density functional theory (DFT) approach combined with the quasi-harmonic approximation model. The results of the phonon band structure show that L12 phase Rh3Ta possesses dynamical stability in the pressure range from 0-80 GPa due to the absence of imaginary frequencies. The pressure dependences with the elastic constants Cij, shear modulus G, bulk modulus B, Young’s modulus Y, Poisson’s ratio and B/G ratio have been analyzed. The results of the elastic properties studies show that L12 phase Rh3Ta compound is mechanically stable and possesses a higher hardness, improved ductility and plasticity under higher pressures. The pressure and temperature relationship of the thermodynamic properties, such as the Debye temperature ΘD, heat capacity Cp, thermal expansion coefficient α and the Grüneisen parameter γ are predicted by the quasi-harmonic Debye model in a wide pressure (0-80 GPa) and temperature (0-750 K) ranges.

Measured Electron Spin Relaxation Rates in Frozen Solutions of Azurin, VITAMIN-B12R, and Nitrosyl Ferrous Myoglobin.

NASA Astrophysics Data System (ADS)

Muench, Philip James

Rates in frozen glycerin/water solutions at temperatures between 1.4 K and 20 K are reported for a copper-containing protein, azurin, and a cobalt-containing biomolecular complex, vitamin B_{rm 12r}, the paramagnetic product of the photolysis of coenzyme B_{12}. Results are interpreted in terms of a spectral dimensionality. Rates are also reported for nitrosyl ferrous myoglobin in frozen water solution, which exhibits a dominant one-phonon relaxation process up to 20 K and thus does not reveal spectral dimensionality. The anomalous variation of rate with temperature observed in several iron-containing proteins is not conspicuous here. In a model two-phonon mechanism of relaxation, temperature dependence is fixed by a spectral dimensionality, m, which specifies the variation of vibrational density of states with frequency rho(nu ) ~ nu ^{rm m-1} and is named in analogy with the Debye density of states in 1-, 2-, and 3-dimensional crystals. At sufficiently high temperatures, a non-resonant two-phonon process (Raman) should dominate the relaxation of a paramagnetic ion unless low-lying (under ^{~}70 cm^ {-1}) electronic states are present, as in many rare earths and in high spin ferric complexes, including many ferric proteins. The temperature dependence of the Raman rate for a Kramers ion (odd number of electrons) is T^{rm 3+2m} if temperature is sufficiently lower than Theta = hnu_{rm max} /k, the Debye temperature. The values of m from relaxation data on frozen solutions of a protein have sometimes been dependent upon solvent conditions. The maximum values of m for heme proteins, iron-sulfur proteins, and one copper -and-iron-containing protein, have ranged from about 1.3 to 1.8. Pulse saturation/recovery was used. The recoveries were not exponential, but rates were estimated from semilogarithmic displays of signals or from numerical fitting. The temperature dependence of the rates for azurin between 1.5 K and 22 K can be fit with a spectral dimensionality of 3 and a rather low Debye temperature near 69 K, in contrast to iron proteins. Relaxation of vitamin B_{ rm 12r} differed between samples, indicating varied photolysis or freezing. The Raman relaxation was well fit by a simple power law in temperature, but the values of m varied from 1.14 to 1.48 between samples.

Ab Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas

2007-02-01

A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin—optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal mode eigenfrequencies and eigenvectors are in turn used for calculation of the single and multiple scattering XAFS DWF. DWF obtained via this technique are temperature dependent expressions and can be used to substantially reduce the number of fitting parameters when experimental spectra are fitted with a hypothetical structure without any ad hoc assumptions. Due to the high computational demand a hybrid approach of mixing the DFT calculated DWF with the correlated Debye model for inner and outer shells respectively is presented. DFT obtained DWFs are compared with corresponding values from experimental XAFS spectra on manganosite. The cluster size effect and the spin parameter on the DFT calculated DWFs are discussed.

Dynamics of human serum albumin studied by acoustic relaxation spectroscopy.

PubMed

Hushcha, T; Kaatze, U; Peytcheva, A

Sonic absorption spectra of solutions of human serum albumin (SA) in water and in aqueous phosphate buffer systems have been measured between 0.2 and 2000 MHz at different temperatures (15-35 degrees C), pH values (1.8-12.3), and protein concentrations (1-40 g/L). Several spectra, indicating relaxation processes in the whole frequency range, have been found. The spectra at neutral pH could be fitted well with an analytical function consisting of the asymptotic high frequency absorption and two relaxation contributions, a Debye-type relaxation term with discrete relaxation time and a term with asymmetric continuous distribution of relaxation times. Both relaxation contributions were observed in water and in buffer solutions and increased with protein concentration. The contribution represented by a Debye-type term is practically independent of temperature and was attributed to cooperative conformational changes of the polypeptide chain featuring a relaxation time of about 400 ns. The distribution of the relaxation times corresponding to the second relaxation contribution was characterized by a short time cutoff, between about 0.02 and 0.4 ns depending on temperature, and a long time tail extending to microseconds. Such relaxation behavior was interpreted in terms of solute-solvent interactions reflecting various hydration layers of HSA molecules. At acid and alkaline pH, an additional Debye-type contribution with relaxation time in the range of 30-100 ns exists. It seems to be due to proton transfer reactions of protein side-chain groups. The kinetic and thermodynamic parameters of these processes have been estimated from these first measurements to indicate the potential of acoustic spectra for the investigation of the elementary kinetics of albumin processes. Copyright 2004 Wiley Periodicals, Inc. Biopolymers, 2004

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.

On the nature of a glassy state of matter in a hydrated protein: Relation to protein function.

PubMed

Teeter, M M; Yamano, A; Stec, B; Mohanty, U

2001-09-25

Diverse biochemical and biophysical experiments indicate that all proteins, regardless of size or origin, undergo a dynamic transition near 200 K. The cause of this shift in dynamic behavior, termed a "glass transition," and its relation to protein function are important open questions. One explanation postulated for the transition is solidification of correlated motions in proteins below the transition. We verified this conjecture by showing that crambin's radius of gyration (Rg) remains constant below approximately 180 K. We show that both atom position and dynamics of protein and solvent are physically coupled, leading to a novel cooperative state. This glassy state is identified by negative slopes of the Debye-Waller (B) factor vs. temperature. It is composed of multisubstate side chains and solvent. Based on generalization of Adam-Gibbs' notion of a cooperatively rearranging region and decrease of the total entropy with temperature, we calculate the slope of the Debye-Waller factor. The results are in accord with experiment.

AC and DC conductivity study on Ca substituted bismuth ferrite

NASA Astrophysics Data System (ADS)

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

2018-05-01

Bi0.95Ca0.05FeO3 multiferroic compound was synthesized by the citric acid modified sol-gel method. Crystal structure of Bi0.95Ca0.05FeO3 is studied by the X-ray diffraction (XRD) technique. The ac impedance analysis of the compound has been carried out in a wide range of frequency (100 Hz - 1MHz) as well as temperature (40-2500C). Frequency variation of dielectric constant at different temperatures can be understood by the modified Debye formula. The activation energy was found to be 0.48eV, which was obtained by employing Arrhenius equation. The AC conductivity of the sample follows the Johnscher's power law which indicates the presence of hopping type conduction in localized charged states. To understand the conduction mechanism with localized charge states, the DC resistivity data were analyzed by Mott's variable range hopping (VRH) model. The activation energy calculated from Debye relaxation time, AC conductivity and DC resistivity are comparable to each other.

Dopant effects on 2-ethyl-1-hexanol: A dual-channel impedance spectroscopy and neutron scattering study

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

Singh, Lokendra P.; Richert, Ranko, E-mail: ranko@asu.edu; Raihane, Ahmed

2015-01-07

A two-channel impedance technique has been used to study the relaxation behavior of 2-ethyl-1-hexanol with polar and non-polar dopants at the few percent concentration level over a wide temperature and frequency range. The non-polar dopants shift both the Debye and the primary structural relaxation time in the same direction, to shorter times for 3-methylpentane and to longer times for squalane, consistent with the relative glass transition temperatures (T{sub g}) of the components. By contrast, polar dopants such as water or methanol modify the α-process towards slower dynamics and increased amplitude, while the Debye process is accelerated and with a decreasedmore » amplitude. This effect of adding water to alcohol is explained by water promoting more compact structures with reduced Kirkwood correlation factors. This picture is consistent with a shift in the neutron scattering pre-peak to lower scattering vectors and with simulation work on alcohol-water systems.« less

Diffuse charge dynamics in ionic thermoelectrochemical systems.

PubMed

Stout, Robert F; Khair, Aditya S

2017-08-01

Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1/Dκ^{2}, where D is the Brownian diffusion coefficient of both ion species, and κ^{-1} is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L^{2}/D, where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion coefficients, which simply set the magnitude of the steady-state thermovoltage.

Diffuse charge dynamics in ionic thermoelectrochemical systems

NASA Astrophysics Data System (ADS)

Stout, Robert F.; Khair, Aditya S.

2017-08-01

Thermoelectrics are increasingly being studied as promising electrical generators in the ongoing search for alternative energy sources. In particular, recent experimental work has examined thermoelectric materials containing ionic charge carriers; however, the majority of mathematical modeling has been focused on their steady-state behavior. Here, we determine the time scales over which the diffuse charge dynamics in ionic thermoelectrochemical systems occur by analyzing the simplest model thermoelectric cell: a binary electrolyte between two parallel, blocking electrodes. We consider the application of a temperature gradient across the device while the electrodes remain electrically isolated from each other. This results in a net voltage, called the thermovoltage, via the Seebeck effect. At the same time, the Soret effect results in migration of the ions toward the cold electrode. The charge dynamics are described mathematically by the Poisson-Nernst-Planck equations for dilute solutions, in which the ion flux is driven by electromigration, Brownian diffusion, and thermal diffusion under a temperature gradient. The temperature evolves according to the heat equation. This nonlinear set of equations is linearized in the (experimentally relevant) limit of a "weak" temperature gradient. From this, we show that the time scale on which the thermovoltage develops is the Debye time, 1 /D κ2 , where D is the Brownian diffusion coefficient of both ion species, and κ-1 is the Debye length. However, the concentration gradient due to the Soret effect develops on the bulk diffusion time, L2/D , where L is the distance between the electrodes. For thin diffuse layers, which is the condition under which most real devices operate, the Debye time is orders of magnitude less than the diffusion time. Therefore, rather surprisingly, the majority of ion motion occurs after the steady thermovoltage has developed. Moreover, the dynamics are independent of the thermal diffusion coefficients, which simply set the magnitude of the steady-state thermovoltage.

An Acoustic Method for the Determination of Avogadro's Number

ERIC Educational Resources Information Center

Houari, Ahmed

2011-01-01

To diversify the measurement techniques of Avogadro's number in physics teaching, I propose a simple acoustic method for the experimental determination of Avogadro's number based only on the measurement of the speed of sound in metals, provided that their Debye temperatures are known. (Contains 2 figures.)

Nonperturbative finite-temperature Yang-Mills theory

NASA Astrophysics Data System (ADS)

Cyrol, Anton K.; Mitter, Mario; Pawlowski, Jan M.; Strodthoff, Nils

2018-03-01

We present nonperturbative correlation functions in Landau-gauge Yang-Mills theory at finite temperature. The results are obtained from the functional renormalisation group within a self-consistent approximation scheme. In particular, we compute the magnetic and electric components of the gluon propagator, and the three- and four-gluon vertices. We also show the ghost propagator and the ghost-gluon vertex at finite temperature. Our results for the propagators are confronted with lattice simulations and our Debye mass is compared to hard thermal loop perturbation theory.

High-frequency dielectric study of proustite crystals Ag3AsS3

NASA Astrophysics Data System (ADS)

Bordovsky, V. A.; Gunia, N. Yu; Castro, R. A.

2014-12-01

The dielectric properties of the crystals proustite in the frequency of 106-109 Hz and a temperature range of 173 to 473 K were studied. The dispersion of the dielectric parameters indicates the existence of non-Debye relaxation mechanism correlates with structural changes in the phase transition region. The charge transfer is temperature activated with an activation energy of 2.40 ± 0.01 eV.

Glassy dielectric response in Tb2NiMnO6 double perovskite with similarities to a Griffiths phase

NASA Astrophysics Data System (ADS)

Nhalil, Hariharan; Nair, Harikrishnan S.; Bhat, H. L.; Elizabeth, Suja

2013-12-01

Results of frequency-dependent and temperature-dependent dielectric measurements performed on the double-perovskite Tb2NiMnO6 are presented. The real (\\epsilon_1 (f,T)) and imaginary (\\epsilon_2 (f,T)) parts of dielectric permittivity show three plateaus suggesting dielectric relaxation originating from the bulk, grain boundaries and the sample-electrode interfaces, respectively. The \\epsilon_1 (f,T) and \\epsilon_2 (f,T) are successfully simulated by a RC circuit model. The complex plane of impedance, Z'\\text{-}Z'' , is simulated using a series network with a resistor R and a constant phase element. Through the analysis of \\epsilon (f,T) using the modified Debye model, two different relaxation time regimes separated by a characteristic temperature, T^* , are identified. The temperature variation of R and C corresponding to the bulk and the parameter α from modified Debye fit lend support to this hypothesis. Interestingly, the T^* compares with the Griffiths temperature for this compound observed in magnetic measurements. Though these results cannot be interpreted as magnetoelectric coupling, the relationship between lattice and magnetism is markedly clear. We assume that the observed features have their origin in the polar nanoregions which originate from the inherent cationic defect structure of double perovskites.

Frustration of square cupola in Sr(TiO)Cu4(PO4)4

NASA Astrophysics Data System (ADS)

Islam, S. S.; Ranjith, K. M.; Baenitz, M.; Skourski, Y.; Tsirlin, A. A.; Nath, R.

2018-05-01

The structural and magnetic properties of the square-cupola antiferromagnet Sr (TiO ) Cu4(PO4)4 are investigated via x-ray diffraction, magnetization, heat capacity, and 31P nuclear magnetic resonance experiments on polycrystalline samples, as well as density-functional band-structure calculations. The temperature-dependent unit-cell volume could be described well using the Debye approximation with a Debye temperature of θD≃ 550 K. Magnetic response reveals a pronounced two-dimensionality with a magnetic long-range order below TN≃6.2 K. High-field magnetization exhibits a kink at about 1 /3 of the saturation magnetization. Asymmetric 31P NMR spectra clearly suggest strong in-plane anisotropy in the magnetic susceptibility, as anticipated from the crystal structure. From the 31P NMR shift versus bulk susceptibility plot, the isotropic and axial parts of the hyperfine coupling between the 31P nuclei and the Cu2 + spins are calculated to be Ahfiso≃6539 and Ahfax≃952 Oe/μB, respectively. The low-temperature and low-field 31P NMR spectra indicate a commensurate antiferromagnetic ordering. The frustrated nature of the compound is inferred from the temperature-dependent 31P NMR spin-lattice relaxation rate and confirmed by our microscopic analysis, which reveals strong frustration of the square cupola by next-nearest-neighbor exchange couplings.

High-energy-resolution monochromator for nuclear resonant scattering of synchrotron radiation by Te-125 at 35.49 keV

NASA Astrophysics Data System (ADS)

Imai, Yasuhiko; Yoda, Yoshitaka; Kitao, Shinji; Masuda, Ryo; Higashitaniguchi, Satoshi; Inaba, Chika; Seto, Makoto

2007-09-01

We have developed a high-resolution monochromator (HRM) for the measurement of nuclear resonant scattering (NRS) of synchrotron radiation by Te-125 at 35.49 keV using the backscattering of sapphire (9 1 -10 68). HRMs for nuclei with excitation energies less than 30 keV have been successfully developed using high angle diffractions by silicon crystals. Nearly perfect silicon crystal, however, is not suitable for high efficient HRMs at higher energy regions because the symmetry of the crystal structure is high and the Debye-temperature is low. Therefore, we used high quality synthetic sapphire crystal, which has low symmetry of crystal structure and high Debye-temperature. The temperature of the crystal was precisely controlled around 218 K to diffract synchrotron radiation with a Bragg angle of π/2 - 0.52 mrad. Energy was tuned by changing the crystal temperature under the condition of constant diffraction angle. Energy resolution was measured by detecting nuclear forward scattering by Te-125 in enriched TeO II. The relative energy resolution of 2.1×10 -7 is achieved, that is 7.5 meV in energy bandwidth. This HRM opens studies on element-specific dynamics and electronic state of substances containing Te-125.

Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation

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

Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw; National Applied Research Laboratories, Taipei 10622, Taiwan, ROC; Wu, Chun-Hung

2011-07-10

Nose-Hoover (NH) thermostat methods incorporated with molecular dynamics (MD) simulation have been widely used to simulate the instantaneous system temperature and feedback energy in a canonical ensemble. The method simply relates the kinetic energy to the system temperature via the particles' momenta based on the ideal gas law. However, when used in a tightly bound system such as solids, the method may suffer from deriving a lower system temperature and potentially inducing early breaking of atomic bonds at relatively high temperature due to the neglect of the effect of the potential energy of atoms based on solid state physics. Inmore » this paper, a modified NH thermostat method is proposed for solid system. The method takes into account the contribution of phonons by virtue of the vibrational energy of lattice and the zero-point energy, derived based on the Debye theory. Proof of the equivalence of the method and the canonical ensemble is first made. The modified NH thermostat is tested on different gold nanocrystals to characterize their melting point and constant volume specific heat, and also their size and temperature dependence. Results show that the modified NH method can give much more comparable results to both the literature experimental and theoretical data than the standard NH. Most importantly, the present model is the only one, among the six thermostat algorithms under comparison, that can accurately reproduce the experimental data and also the T{sup 3}-law at temperature below the Debye temperature, where the specific heat of a solid at constant volume is proportional to the cube of temperature.« less

Intrinsic Properties and Structure of AB2 Laves Phase ZrW2

NASA Astrophysics Data System (ADS)

Wu, Junyan; Zhang, Bo; Zhan, Yongzhong

2017-06-01

Using the first-principle calculations along with the quasi-harmonic Debye model, we explore the structural, thermodynamic, mechanical, and electronic properties of ZrW2 intermetallic considering temperature or pressure effect. The computed equilibrium lattice parameter here is highly consistent with previous available results. The obtained formation enthalpy reveals that the ZrW2 is structurally stable in the pressure range of 0 to 100 GPa. The pressure and temperature dependences of V/ V 0 ratio, constant volume specific heat capacity, thermal expansion coefficient, and Debye temperature of ZrW2 have been obtained. The calculated minimum thermal conductivity k min of ZrW2 is fairly small and shows anisotropy, which implies that ZrW2 has promising thermal-insulating application in engineering and may be competent for the thermal barrier materials. Moreover, from the results of elastic properties, we found the ZrW2 is mechanically stable and exhibits elastic anisotropy and the extent of elastic anisotropy increases with pressure. Additionally, ZrW2 shows ductile nature and its mechanical moduli all enhance as pressure increases, which is further confirmed by the findings from the electronic properties.

Moderately nonlinear diffuse-charge dynamics under an ac voltage.

PubMed

Stout, Robert F; Khair, Aditya S

2015-09-01

The response of a symmetric binary electrolyte between two parallel, blocking electrodes to a moderate amplitude ac voltage is quantified. The diffuse charge dynamics are modeled via the Poisson-Nernst-Planck equations for a dilute solution of point-like ions. The solution to these equations is expressed as a Fourier series with a voltage perturbation expansion for arbitrary Debye layer thickness and ac frequency. Here, the perturbation expansion in voltage proceeds in powers of V_{o}/(k_{B}T/e), where V_{o} is the amplitude of the driving voltage and k_{B}T/e is the thermal voltage with k_{B} as Boltzmann's constant, T as the temperature, and e as the fundamental charge. We show that the response of the electrolyte remains essentially linear in voltage amplitude at frequencies greater than the RC frequency of Debye layer charging, D/λ_{D}L, where D is the ion diffusivity, λ_{D} is the Debye layer thickness, and L is half the cell width. In contrast, nonlinear response is predicted at frequencies below the RC frequency. We find that the ion densities exhibit symmetric deviations from the (uniform) equilibrium density at even orders of the voltage amplitude. This leads to the voltage dependence of the current in the external circuit arising from the odd orders of voltage. For instance, the first nonlinear contribution to the current is O(V_{o}^{3}) which contains the expected third harmonic but also a component oscillating at the applied frequency. We use this to compute a generalized impedance for moderate voltages, the first nonlinear contribution to which is quadratic in V_{o}. This contribution predicts a decrease in the imaginary part of the impedance at low frequency, which is due to the increase in Debye layer capacitance with increasing V_{o}. In contrast, the real part of the impedance increases at low frequency, due to adsorption of neutral salt from the bulk to the Debye layer.

Mie and debye scattering in dusty plasmas

PubMed

Guerra; Mendonca

2000-07-01

We calculate the total field scattered by a charged sphere immersed in a plasma using a unified treatment that includes the usual Mie scattering and the scattering by the Debye cloud around the particle. This is accomplished by use of the Dyadic Green function to determine the field radiated by the electrons of the Debye cloud, which is then obtained as a series of spherical vector wave functions similar to that of the Mie field. Thus we treat the Debye-Mie field as a whole and study its properties. The main results of this study are (1) the Mie (Debye) field dominates at small (large) wavelengths and in the Rayleigh limit the Debye field is constant; (2) the total cross section has an interference term between the Debye and Mie fields, important in some regimes; (3) this term is negative for negative charge of the grain, implying a total cross section smaller than previously thought; (4) a method is proposed to determine the charge of the grain (divided by a certain suppression factor) and the Debye length of the plasma; (5) a correction to the dispersion relation of an electromagnetic wave propagating in a plasma is derived.

Structure of Salt-free Linear Polyelectrolytes in the Debye-Hückel Approximation

NASA Astrophysics Data System (ADS)

Stevens, Mark J.; Kremer, Kurt

1996-11-01

We examine the effects of the common Debye-Hückel approximation used in theories of polyelectrolytes. Molecular dynamics simulations using the Debye-Hückel pair potential of salt-free polyelectrolytes have been performed. The results of these simulations are compared to earlier “Coulomb" simulations which explicitly treated the counterions. We report here the comparisons of the osmotic pressure, the end-to-end distance and the single chain structure factor. In the dilute regime the Debye-Hückel chains are more elongated than the Coulomb chains implying that the counterion screening is stronger than the Debye-Hückel prediction. Like the Coulomb chains the Debye-Hückel chains contract significantly below the overlap density in contradiction to all theories. Entropy thus plays an important and sorely neglected role in theory.

Recoil-free Fraction in Amorphous and Nanocrystalline Aluminium Based Alloys

NASA Astrophysics Data System (ADS)

Sitek, Jozef

2008-10-01

Aluminium based rapidly quenched alloys of nominal composition Al90Fe7Nb3 and Al94Fe2V4 were studied by Mössbauer spectroscopy. We have measured the recoil-free fraction and thermal shift at room and liquid nitrogen temperature. The frequency modes of atomic vibrations were determined and consequently the characteristic Debye temperature was derived. Characteristic temperature calculated from f-factor was lower than those fitted from second order Doppler shift. This indicates the presence of different frequency modes for amorphous and nanocrystalline states.

Monitoring processing properties of high performance thermoplastics using frequency dependent electromagnetic sensing

NASA Technical Reports Server (NTRS)

Kranbuehl, D. E.; Delos, S. E.; Hoff, M. S.; Weller, L. W.; Haverty, P. D.

1987-01-01

An in situ NDE dielectric impedance measurement method has been developed for ascertaining the cure processing properties of high temperature advanced thermoplastic and thermosetting resins, using continuous frequency-dependent measurements and analyses of complex permittivity over 9 orders of magnitude and 6 decades of frequency at temperatures up to 400 C. Both ionic and Debye-like dipolar relaxation processes are monitored. Attention is given to LARC-TPI, PEEK, and poly(arylene ether) resins' viscosity, glass transition temperature, recrystallization, and residual solvent content and evolution properties.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

A novel pressure variation study on electronic structure, mechanical stability and thermodynamic properties of potassium based fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

The effect of pressure variation on stability, structural parameters, elastic constants, mechanical, electronic and thermodynamic properties of cubic SrKF3 fluoroperovskite have been investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with Quasi-harmonic Debye model in which the phonon effects are considered. The calculated lattice parameters show a prominent decrease in lattice constant and bonds length with the increase in pressure. The application of pressure from 0 to 25 GPa reveals a predominant characteristic associated with widening of bandgap with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is also observed at elevated pressure ranges. We have successfully computed variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities at pressure and temperature in the range of 0-25 GPa and 0-600 K.

Elasticity, slowness, thermal conductivity and the anisotropies in the Mn3Cu1-xGexN compounds

NASA Astrophysics Data System (ADS)

Li, Guan-Nan; Chen, Zhi-Qian; Lu, Yu-Ming; Hu, Meng; Jiao, Li-Na; Zhao, Hao-Ting

2018-03-01

We perform the first-principles to systematically investigate the elastic properties, minimum thermal conductivity and anisotropy of the negative thermal expansion compounds Mn3Cu1-xGexN. The elastic constant, bulk modulus, shear modulus, Young’s modulus and Poisson ratio are calculated for all the compounds. The results of the elastic constant indicate that all the compounds are mechanically stable and the doped Ge can adjust the ductile character of the compounds. According to the values of the percent ratio of the elastic anisotropy AB, AE and AG, shear anisotropic factors A1, A2 and A3, all the Mn3Cu1-xGexN compounds are elastic anisotropy. The three-dimensional diagrams of elastic moduli in space also show that all the compounds are elastic anisotropy. In addition, the acoustic wave speed, slowness, minimum thermal conductivity and Debye temperature are also calculated. When the ratio of content for Cu and Ge arrived to 1:1, the compound has the lowest thermal conductivity and the highest Debye temperature.

First-principles study of the phonon, mechanical and thermodynamic properties of B2-phase AlY under high pressures

NASA Astrophysics Data System (ADS)

Wang, Leini; Jian, Zhang; Ning, Wei

2017-12-01

We have investigated the phonon, mechanical and thermodynamic properties of B2-phase AlY under high pressure by performing density functional theory (DFT). The result of phonon band structure shows B2-phase AlY exhibits dynamical stability. Then, the elastic properties of AlY under high pressure have been discussed. The elastic constants of AlY increase monotonically with the increase of the pressure and all the elastic constants meet the mechanical stability standard under high pressure. By analyzing the Poisson’s ratio ν and the value of B/G of AlY, we first predicted that AlY undergoes transformation from brittleness to ductility at 30 GPa and high pressure can improve the ductility. To obtain the thermodynamic properties of B2-phase AlY, the quasi-harmonic Debye model has been employed. Debye temperature ΘD, thermal expansion coefficient α, heat capacity Cp and Grüneisen parameter γ of B2-phase AlY are systematically explored at pressure of 0-75 GPa and temperature of 0-700 K.

Numerical analysis of ion temperature effects to the plasma wall transition using a one-dimensional two-fluid model. I. Finite Debye to ionization length ratio

NASA Astrophysics Data System (ADS)

Gyergyek, T.; Kovačič, J.

2017-06-01

A one-dimensional, two-fluid, steady state model is used for the analysis of ion temperature effects to the plasma-wall transition. In this paper, the model is solved for a finite ratio ɛ between the Debye and the ionization length, while in Part II [T. Gyergyek and J. Kovačič, Phys Plasmas 24, 063506 (2017)], the solutions for ɛ = 0 are presented. Ion temperature is treated as a given, independent parameter and it is included in the model as a boundary condition. It is shown that when the ion temperature larger than zero is selected, the ion flow velocity and the electric field at the boundary must be consistent with the selected ion temperature. A numerical procedure, how to determine such "consistent boundary conditions," is proposed, and a simple relation between the ion temperature and ion velocity at the boundary of the system is found. The effects of the ion temperature to the pre-sheath length, potential, ion temperature, and ion density drops in the pre-sheath and in the sheath are investigated. It is concluded that larger ion temperature results in a better shielding of the plasma from the wall. An attempt is made to include the ion heat flux qi into the model in its simplest form q i = - K ' /d T i d x , where K ' is a constant heat conduction coefficient. It is shown that inclusion of such a term into the energy transfer equation introduces an additional ion heating mechanism into the system and the ion flow then becomes isothermal instead of adiabatic even in the sheath.

Numerical analysis of ion temperature effects to the plasma wall transition using a one-dimensional two-fluid model. I. Finite Debye to ionization length ratio.

PubMed

Gyergyek, T; Kovačič, J

2017-06-01

A one-dimensional, two-fluid, steady state model is used for the analysis of ion temperature effects to the plasma-wall transition. In this paper, the model is solved for a finite ratio ε between the Debye and the ionization length, while in Part II [T. Gyergyek and J. Kovačič, Phys Plasmas 24, 063506 (2017)], the solutions for [Formula: see text] are presented. Ion temperature is treated as a given, independent parameter and it is included in the model as a boundary condition. It is shown that when the ion temperature larger than zero is selected, the ion flow velocity and the electric field at the boundary must be consistent with the selected ion temperature. A numerical procedure, how to determine such "consistent boundary conditions," is proposed, and a simple relation between the ion temperature and ion velocity at the boundary of the system is found. The effects of the ion temperature to the pre-sheath length, potential, ion temperature, and ion density drops in the pre-sheath and in the sheath are investigated. It is concluded that larger ion temperature results in a better shielding of the plasma from the wall. An attempt is made to include the ion heat flux q i into the model in its simplest form [Formula: see text], where [Formula: see text] is a constant heat conduction coefficient. It is shown that inclusion of such a term into the energy transfer equation introduces an additional ion heating mechanism into the system and the ion flow then becomes isothermal instead of adiabatic even in the sheath.

The origin of the Debye relaxation in liquid water and fitting the high frequency excess response.

PubMed

Elton, Daniel C

2017-07-19

We critically review the literature on the Debye absorption peak of liquid water and the excess response found on the high frequency side of the Debye peak. We find a lack of agreement on the microscopic phenomena underlying both of these features. To better understand the molecular origin of Debye peak we ran large scale molecular dynamics simulations and performed several different distance-dependent decompositions of the low frequency dielectric spectra, finding that it involves processes that take place on scales of 1.5-2.0 nm. We also calculated the k-dependence of the Debye relaxation, finding it to be highly dispersive. These findings are inconsistent with models that relate Debye relaxation to local processes such as the rotation/translation of molecules after H-bond breaking. We introduce the spectrumfitter Python package for fitting dielectric spectra and analyze different ways of fitting the high frequency excess, such as including one or two additional Debye peaks. We propose using the generalized Lydanne-Sachs-Teller (gLST) equation as a way of testing the physicality of model dielectric functions. Our attempts at fitting the experimental spectrum using the gLST relation as a constraint indicate that the traditional way of fitting the excess response with secondary and tertiary Debye relaxations is problematic. All of our work is consistent with the recent theory of Popov et al. (2016) that Debye relaxation is due to the migration of Bjerrum-like defects in the hydrogen bond network. Under this theory, the mechanism of Debye relaxation in liquid water is similar to the mechanism in ice, but the heterogeneity and power-law dynamics of the H-bond network in water results in excess response on the high frequency side of the peak.

Low-temperature dielectric behavior of Nb{sub 2}O{sub 5}-SiO{sub 2} solid solutions.

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

Choosuwan, H.; Guo, R.; Bhalla, A. S.

2003-03-01

Dielectric properties of Nb{sub 2}O{sub 5}(0.92):SiO{sub 2}(0.08) ceramic were measured in the temperature range of 10-300 K by the cryostat system. Frequency-dependent dielectric loss suggests the relaxation behavior of this material. The relaxation mechanism was analyzed by the Arrhenius relationship and the Cole-Cole plot. Calculated distribution of relaxation time reveals deviation from the pure Debye relaxation.

Dielectric behavior of semiconductors at microwave frequencies

NASA Technical Reports Server (NTRS)

Dahiya, Jai N.

1992-01-01

A cylindrical microwave resonant cavity in TE(011) (Transverse Electric) mode is used to study the dielectric relaxation in germanium and silicon. The samples of these semiconductors are used to perturb the electric field in the cavity, and Slater's perturbation equations are used to calculate the real and imaginary parts of the dielectric constant. The dielectric loss of germanium and silicon is studied at different temperatures, and Debye's equations are used to calculate the relaxation time at these temperatures.

Improved analysis techniques for cylindrical and spherical double probes.

PubMed

Beal, Brian; Johnson, Lee; Brown, Daniel; Blakely, Joseph; Bromaghim, Daron

2012-07-01

A versatile double Langmuir probe technique has been developed by incorporating analytical fits to Laframboise's numerical results for ion current collection by biased electrodes of various sizes relative to the local electron Debye length. Application of these fits to the double probe circuit has produced a set of coupled equations that express the potential of each electrode relative to the plasma potential as well as the resulting probe current as a function of applied probe voltage. These equations can be readily solved via standard numerical techniques in order to determine electron temperature and plasma density from probe current and voltage measurements. Because this method self-consistently accounts for the effects of sheath expansion, it can be readily applied to plasmas with a wide range of densities and low ion temperature (T(i)/T(e) ≪ 1) without requiring probe dimensions to be asymptotically large or small with respect to the electron Debye length. The presented approach has been successfully applied to experimental measurements obtained in the plume of a low-power Hall thruster, which produced a quasineutral, flowing xenon plasma during operation at 200 W on xenon. The measured plasma densities and electron temperatures were in the range of 1 × 10(12)-1 × 10(17) m(-3) and 0.5-5.0 eV, respectively. The estimated measurement uncertainty is +6%∕-34% in density and +∕-30% in electron temperature.

Thermo physical Properties of Multiferroic Rare Earth Manganite GdMnO3

NASA Astrophysics Data System (ADS)

Choithrani, Renu; Gaur, N. K.

2008-04-01

We have investigated the thermophysical properties of multiferroic rare earth manganite GdMnO3 in the temperature range 15 K⩽T⩽300 K. We have applied interatomic potential to study the Specific heat (C) as a function of temperature. The calculated Specific heat values are closer to the available experimental data. At room temperature, the orthorhombic GdMnO3 phase is indicative of a strong Jahn-Teller distortion. In addition, we have reported the cohesive energy (φ), molecular force constant (f), compressibility (β), Restrahalen frequency (ν0), Debye temperature (ΘD) and Groneisen parameter (γ) at temperature 15 K⩽T⩽300 K.

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

NASA Astrophysics Data System (ADS)

Singh, Sobhit; Valencia-Jaime, Irais; Pavlic, Olivia; Romero, Aldo H.

2018-02-01

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb1 -x (0

Simulations of free-solution electrophoresis of polyelectrolytes with a finite Debye length using the Debye-Hückel approximation.

PubMed

Hickey, Owen A; Shendruk, Tyler N; Harden, James L; Slater, Gary W

2012-08-31

We introduce a mesoscale simulation method based on multiparticle collision dynamics (MPCD) for the electrohydrodynamics of polyelectrolytes with finite Debye lengths. By applying the Debye-Hückel approximation to assign an effective charge to MPCD particles near charged monomers, our simulations are able to reproduce the rapid rise in the electrophoretic mobility with respect to the degree of polymerization for the shortest polymer lengths followed by a small decrease for longer polymers due to charge condensation. Moreover, these simulations demonstrate the importance of a finite Debye length in accurately determining the mobility of uniformly charged polyelectrolytes and net neutral polyampholytes.

A comparative study of the mechanical and thermal properties of defective ZrC, TiC and SiC.

PubMed

Jiang, M; Zheng, J W; Xiao, H Y; Liu, Z J; Zu, X T

2017-08-24

ZrC and TiC have been proposed to be alternatives to SiC as fuel-cladding and structural materials in nuclear reactors due to their strong radiation tolerance and high thermal conductivity at high temperatures. To unravel how the presence of defects affects the thermo-physical properties under irradiation, first-principles calculations based on density function theory were carried out to investigate the mechanical and thermal properties of defective ZrC, TiC and SiC. As compared with the defective SiC, the ZrC and TiC always exhibit larger bulk modulus, smaller changes in the Young's and shear moduli, as well as better ductility. The total thermal conductivity of ZrC and TiC are much larger than that of SiC, implying that under radiation environment the ZrC and TiC will exhibit superior heat conduction ability than the SiC. One disadvantage for ZrC and TiC is that their Debye temperatures are generally lower than that of SiC. These results suggest that further improving the Debye temperature of ZrC and TiC will be more beneficial for their applications as fuel-cladding and structural materials in nuclear reactors.

First-principle calculation on mechanical and thermal properties of B2-NiSc with point defects

NASA Astrophysics Data System (ADS)

Yuan, Zhipeng; Cui, Hongbao; Guo, Xuefeng

2017-01-01

Using the first-principles plane-wave pseudo-potential method based on density functional theory, the effect of vacancy and anti-position defect on the mechanical and thermal properties of B2-NiSc intermetallics were discussed in detail. Several parameters, such as the shear modulus, bulk modulus, modulus of elasticity, C 11-C 11, the Debye temperature and Poisson's ratio, have been calculated to evaluate the effect of vacancy and anti-position defect on the hardness, ductility and thermal properties of B2-NiSc intermetallics. The results show that VNi, ScNi, VSc and NiSc the four point defects all make the crystal hardness decrease and improve plasticity of B2-NiSc intermetallics. The entropy, enthalpy and free energy of VNi, ScNi, VSc and NiSc are monotonously changed as temperature changes. From the perspective of free energy, NiSc is the most stable, while ScNi is the most unstable. Debye temperature of NiSc intermetallics with four different point defects shows VNi, ScNi, VSc and NiSc the four point defects all reduce the stability of B2-NiSc intermetallics. Project supported by the National Natural Science Foundation of China (Nos. 51301063, 51571086) and the Talent Introduction Foundation of Henan Polytechnic University (No. Y-2009).

Thermal vibrations and polymorphic β → γ transition in cerium

NASA Astrophysics Data System (ADS)

Agafonov, S. S.; Blanter, M. S.; Glazkov, V. P.; Somenkov, V. A.; Shushunov, M. N.

2010-10-01

Method of neutron diffraction was used to determine the temperature dependence of the Debye-Waller factor and the related thermal atomic displacements for two polymorphic modifications of cerium, namely, for β-Ce with a double hexagonal closed-packed (dhcp) structure and for γ-Ce with a face-centered cubic (fcc) structure. It has been shown that the phase transition does not lead to substantial changes in the root-mean-square thermal atomic displacements and that the Debye temperatures of the two modifications are close: 131 K for β-Ce and 127 K for γ-Ce. However, the relative (with respect to the lattice parameters) displacements along the axes change considerably. The transition from the anisotropic hexagonal to the isotropic cubic modification leads, because of a redistribution of thermal atomic displacements along the crystallographic axes, to a decrease in the maximum values of these quantities and to a weakening of their temperature dependence. It has also been shown that a change in the thermal atomic vibrations and in the vibrational contribution to the entropy of the polymorphic transformations is connected with the sign of the volume effect of the transformation (stronger upon a positive effect and weaker, upon a negative one). The reasons for this behavior are discussed.

Influence of xc functional on thermal-elastic properties of Ceria: A DFT-based Debye-Grüneisen model approach

NASA Astrophysics Data System (ADS)

Lee, Ji-Hwan; Tak, Youngjoo; Lee, Taehun; Soon, Aloysius

Ceria (CeO2-x) is widely studied as a choice electrolyte material for intermediate-temperature (~ 800 K) solid oxide fuel cells. At this temperature, maintaining its chemical stability and thermal-mechanical integrity of this oxide are of utmost importance. To understand their thermal-elastic properties, we firstly test the influence of various approximations to the density-functional theory (DFT) xc functionals on specific thermal-elastic properties of both CeO2 and Ce2O3. Namely, we consider the local-density approximation (LDA), the generalized gradient approximation (GGA-PBE) with and without additional Hubbard U as applied to the 4 f electron of Ce, as well as the recently popularized hybrid functional due to Heyd-Scuseria-Ernzehof (HSE06). Next, we then couple this to a volume-dependent Debye-Grüneisen model to determine the thermodynamic quantities of ceria at arbitrary temperatures. We find an explicit description of the strong correlation (e.g. via the DFT + U and hybrid functional approach) is necessary to have a good agreement with experimental values, in contrast to the mean-field treatment in standard xc approximations (such as LDA or GGA-PBE). We acknowledge support from Samsung Research Funding Center of Samsung Electronics (SRFC-MA1501-03).

The field theory of specific heat

NASA Astrophysics Data System (ADS)

Gusev, Yu. V.

2016-01-01

Finite temperature quantum field theory in the heat kernel method is used to study the heat capacity of condensed matter. The lattice heat is treated à la P. Debye as energy of the elastic (sound) waves. The dimensionless functional of free energy is re-derived with a cut-off parameter and used to obtain the specific heat of crystal lattices. The new dimensionless thermodynamical variable is formed as Planck's inverse temperature divided by the lattice constant. The dimensionless constant, universal for the class of crystal lattices, which determines the low temperature region of molar specific heat, is introduced and tested with the data for diamond lattice crystals. The low temperature asymptotics of specific heat is found to be the fourth power in temperature instead of the cubic power law of the Debye theory. Experimental data for the carbon group elements (silicon, germanium) and other materials decisively confirm the quartic law. The true low temperature regime of specific heat is defined by the surface heat, therefore, it depends on the geometrical characteristics of the body, while the absolute zero temperature limit is geometrically forbidden. The limit on the growth of specific heat at temperatures close to critical points, known as the Dulong-Petit law, appears from the lattice constant cut-off. Its value depends on the lattice type and it is the same for materials with the same crystal lattice. The Dulong-Petit values of compounds are equal to those of elements with the same crystal lattice type, if one mole of solid state matter were taken as the Avogadro number of the composing atoms. Thus, the Neumann-Kopp law is valid only in some special cases.

First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr)

NASA Astrophysics Data System (ADS)

Benamer, A.; Roumili, A.; Medkour, Y.; Charifi, Z.

2018-02-01

We report results obtained from first principle calculations on APt3 compounds with A=Mg, Sc, Y and Zr. Our results of the lattice parameter a are in good agreement with experimental data, with deviations less than 0.8%. Single crystal elastic constants are calculated, then polycrystalline elastic moduli (bulk, shear and Young moduli, Poisson ration, anisotropy factor) are presented. Based on Debye model, Debye temperature ϴD is calculated from the sound velocities Vl, Vt and Vm. Band structure results show that the studied compounds are electrical conductors, the conduction mechanism is assured by Pt-d electrons. Different hybridisation states are observed between Pt-d and A-d orbitals. The study of the charge density distribution and the population analysis shows the coexistence of ionic, covalent and metallic bonds.

Debye-Scherrer simulation and its use for nano-materials testing

NASA Astrophysics Data System (ADS)

Kalabushkin, Alexander E.

2005-04-01

Nano-material specimens of metallic glass were tested with the Debye-Scherrer x-ray diffraction method. For data simulation and data treatment new Debye-Scherrer simulator was devised. The simulator and test results are discussed.

Effect of magnon-phonon interactions on magnon squeezed states in ferromagnets

NASA Astrophysics Data System (ADS)

Mikhail, I. F. I.; Ismail, I. M. M.; Ameen, M.

2018-02-01

The squeezed states of dressed magnons in ferromagnets have been investigated. No effective Debye cutoff frequency has been assumed unlike what has been done hitherto. Instead, the results have been expressed throughout in terms of the reduced temperature. The effect of dressed magnon-phonon interactions on the formulation of these states has been studied. It has been shown that the magnon-phonon interactions play a significant role in determining the squeeze factor and the variation of the dressed magnon effective mass with temperature.

Kinetic model for the collisionless sheath of a collisional plasma

DOE PAGES

Tang, Xian-Zhu; Guo, Zehua

2016-08-04

Collisional plasmas typically have mean-free-path still much greater than the Debye length, so the sheath is mostly collisionless. Once the plasma density, temperature, and flow are specified at the sheath entrance, the profile variation of electron and ion density, temperature, flow speed, and conductive heat fluxes inside the sheath is set by collisionless dynamics, and can be predicted by an analytical kinetic model distribution. Finally, these predictions are contrasted in this paper with direct kinetic simulations, showing good agreement.

Debye ring diffraction elucidation of 2D photonic crystal self-assembly and ordering at the air-water interface.

PubMed

Smith, N L; Coukouma, A; Dubnik, S; Asher, S A

2017-12-06

We fabricate 2D photonic crystals (2DPC) by spreading a dispersion of charged colloidal particles (diameters = 409, 570, and 915 nm) onto the surface of electrolyte solutions using a needle tip flow method. When the interparticle electrostatic interaction potential is large, particles self-assemble into highly ordered hexagonal close packed (hcp) monolayers. Ordered 2DPC efficiently forward diffract monochromatic light to produce a Debye ring on a screen parallel to the 2DPC. The diameter of the Debye ring is inversely proportional to the 2DPC particle spacing, while the Debye ring brightness and thickness depends on the 2DPC ordering. The Debye ring thickness increases as the 2DPC order decreases. The Debye ring ordering measurements of 2DPC attached to glass slides track measurements of the 2D pair correlation function order parameter calculated from SEM micrographs. The Debye ring method was used to investigate the 2DPC particle spacing, and ordering at the air-solution interface of NaCl solutions, and for 2DPC arrays attached to glass slides. Surprisingly, the 2DPC ordering does not monotonically decrease as the salt concentration increases. This is because of chloride ion adsorption onto the anionic particle surfaces. This adsorption increases the particle surface charge and compensates for the decreased Debye length of the electric double layer when the NaCl concentration is below a critical value.

Propagation of a plasma streamer in catalyst pores

NASA Astrophysics Data System (ADS)

Zhang, Quan-Zhi; Bogaerts, Annemie

2018-03-01

Although plasma catalysis is gaining increasing interest for various environmental applications, the underlying mechanisms are still far from understood. For instance, it is not yet clear whether and how plasma streamers can propagate in catalyst pores, and what is the minimum pore size to make this happen. As this is crucial information to ensure good plasma-catalyst interaction, we study here the mechanism of plasma streamer propagation in a catalyst pore, by means of a two-dimensional particle-in-cell/Monte Carlo collision model, for various pore diameters in the nm-range to μm-range. The so-called Debye length is an important criterion for plasma penetration into catalyst pores, i.e. a plasma streamer can penetrate into pores when their diameter is larger than the Debye length. The Debye length is typically in the order of a few 100 nm up to 1 μm at the conditions under study, depending on electron density and temperature in the plasma streamer. For pores in the range of ∼50 nm, plasma can thus only penetrate to some extent and at very short times, i.e. at the beginning of a micro-discharge, before the actual plasma streamer reaches the catalyst surface and a sheath is formed in front of the surface. We can make plasma streamers penetrate into smaller pores (down to ca. 500 nm at the conditions under study) by increasing the applied voltage, which yields a higher plasma density, and thus reduces the Debye length. Our simulations also reveal that the plasma streamers induce surface charging of the catalyst pore sidewalls, causing discharge enhancement inside the pore, depending on pore diameter and depth.

Debye sheath mechanism at laser plasma interaction and generalization to nuclear forces and quark-gluon plasma

NASA Astrophysics Data System (ADS)

Osman, Frederick; Ghahramani, Nader; Hora, Heinrich

2005-10-01

The studies of laser ablation have lead to a new theory of nuclei, endothermic nuclei generation, and quark-gluon plasmas. The surface of ablated plasma expanding into vacuum after high power laser irradiation of targets contains an electric double layer having the thickness of the Debye length. This led to the discovery of surface tension in plasmas, and led to the internal dynamic electric fields in all inhomogeneous plasmas. The surface tension causes stabilization by short length surface wave smoothing the expanding plasma plume and to stabilization against the Rayleigh Taylor instability. Generalizing this to the degenerate electrons in a metal with the Fermi energy instead of the temperature resulted in the first quantum theory of surface tension of metals in agreement with measurements. Taking the Fermi energy in the Debye length for nucleons results in a theory of nuclei with stable confinement of protons and neutrons just at the well-known nuclear density, and the Debye lengths equal to the Hofstadter decay of the nuclear surface. Increasing the nuclear density by a factor of 10 leads to a change of the Fermi energy into its relativistic branch where no surface energy is possible and the particle mass is not defined, permitting the quark gluon plasma. Expansion of this higher density at the big bang or in super-nova results in nucleation and element generation. The Boltzmann equilibrium permits the synthesis of nuclei even in the endothermic range, however with the limit to about uranium. A relation for the magic numbers leads to a quark structure of nuclear shells that can be understood as a duality property of nuclei with respect to nucleons and quarks

Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation

NASA Astrophysics Data System (ADS)

Sanz, Eduardo

2009-03-01

We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid quenched to a state point of the phase diagram where the most stable state is either a homogeneous crystalline solid or a solid phase in contact with a dilute gas. On the one hand, at high temperatures and high packing fractions, close to an ordered-solid/disordered-solid coexistence line, we find that the fluid-to-crystal pathway does not follow the minimum free energy route. On the other hand, a quench to a state point far from the ordered-crystal/disordered-crystal coexistence border is followed by a fluid-to-solid transition through the minimum free energy pathway. At low temperatures and packing fractions we observe that the system undergoes a gas-liquid spinodal decomposition that, at some point, arrests giving rise to a gel-like structure. Both our simulations and experiments suggest that increasing the interaction range favors crystallization over vitrification in gel-like structures. [4pt] In collaboration with Chantal Valeriani, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands and SUPA, School of Physics, University of Edinburgh, JCMB King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK; Teun Vissers, Andrea Fortini, Mirjam E. Leunissen, and Alfons van Blaaderen, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University; Daan Frenke, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands and Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK; and Marjolein Dijkstra, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University.

General kinetic solution for the Biermann battery with an associated pressure anisotropy generation

NASA Astrophysics Data System (ADS)

Schoeffler, K. M.; Silva, L. O.

2018-01-01

Fully kinetic analytic calculations of an initially Maxwellian distribution with arbitrary density and temperature gradients exhibit the development of temperature anisotropies and magnetic field growth associated with the Biermann battery. The calculation, performed by taking a small order expansion of the ratio of the Debye length to the gradient scale, predicts anisotropies and magnetic fields as a function of space given an arbitrary temperature and density profile. These predictions are shown to qualitatively match the values measured from particle-in-cell simulations, where the development of the Weibel instability occurs at the same location and with a wavenumber aligned with the predicted temperature anisotropy.

Dynamical properties in supercooling liquid of trehalose aqueous solution studied by Brillouin scattering

NASA Astrophysics Data System (ADS)

Shibata, Tomohiko; Tominaga, Ayane; Takayama, Haruki; Kojima, Seiji

2013-02-01

Brillouin scattering spectroscopy has been applied to study the dynamical properties of glass transition of trehalose aqueous solutions in a high-frequency gigahertz range and in the temperature range (-190°C ≤ T ≤ 100°C). The temperature variations of sound velocity and attenuation were accurately determined using the refractive index measured by a prism-coupling method. The temperature dependence of relaxation time of the structural relaxation process was determined by the Debye model. Its temperature dependence shows Arrhenius behavior in a liquid state. The parameters of Arrhenius law were also determined as a function of trehalose concentration.

Microstructure and electrical properties of CaCu{sub 3}Ti{sub 4}O{sub 12} ceramics

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

Shao, S. F.; Zhang, J. L.; Zheng, P.

2006-04-15

CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO) ceramics are prepared by the conventional solid-state reaction method under various sintering temperatures from 1000 to 1120 deg. C at an interval of 10 deg. C. Microstructures and crystalline structures are examined by scanning electronic microscopy and x-ray diffraction, respectively. Dielectric properties and complex impedances are investigated within the frequency range of 40 Hz-110 MHz over the temperature region from room temperature to 350 deg. C. It has been disclosed that the microstructures can be categorized into three different types: type A (with the small but uniform grain sizes), type B (with the bimodal distributionmore » of grain sizes) and type C (with the large and uniform grain sizes), respectively. The largeness of low-frequency dielectric permittivity at room temperature is closely related to the microstructure. Ceramics with different types of microstructures show the diverse temperature-dependent behaviors of electrical properties. However, the existence of some common characteristics is also found among them. For all of the ceramics, a Debye-type relaxation emerges in the frequency range of 100 Hz-100 kHz at high measuring temperatures, which has the larger dielectric dispersion strength than the one known in the frequency range above 100 kHz. Thus, the high-temperature dielectric dispersion exhibits a large low-frequency response and two Debye-type relaxations. Furthermore, all of the ceramics show three semicircles in the complex impedance plane. These semicircles are considered to represent individually different electrical mechanisms, among which the one in the low-frequency range arises most probably from the contribution of the domain boundaries, and the other two are ascribed to the contributions of the domains and the grain boundaries, respectively.« less

Electrostatic Debye layer formed at a plasma-liquid interface

NASA Astrophysics Data System (ADS)

Rumbach, Paul; Clarke, Jean Pierre; Go, David B.

2017-05-01

We construct an analytic model for the electrostatic Debye layer formed at a plasma-liquid interface by combining the Gouy-Chapman theory for the liquid with a simple parabolic band model for the plasma sheath. The model predicts a nonlinear scaling between the plasma current density and the solution ionic strength, and we confirmed this behavior with measurements using a liquid-anode plasma. Plots of the measured current density as a function of ionic strength collapse the data and curve fits yield a plasma electron density of ˜1019m-3 and an electric field of ˜104V /m on the liquid side of the interface. Because our theory is based firmly on fundamental physics, we believe it can be widely applied to many emerging technologies involving the interaction of low-temperature, nonequilibrium plasma with aqueous media, including plasma medicine and various plasma chemical synthesis techniques.

Ionic conductivity and relaxation studies in PVDF-HFP:PMMA-based gel polymer blend electrolyte with LiClO4 salt

NASA Astrophysics Data System (ADS)

Gohel, Khushbu; Kanchan, D. K.

Poly(vinylidene fluoride-hexafluropropylene) (PVDF-HFP) and poly(methyl methacrylate) (PMMA)-based gel polymer electrolytes (GPEs) comprising propylene carbonate and diethyl carbonate mixed plasticizer with variation of lithium perchlorate (LiClO4) salt concentrations have been prepared using a solvent casting technique. Structural characterization has been carried out using XRD wherein diffraction pattern reveals the amorphous nature of sample up to 7.5wt.% salt and complexation of polymers and salt have been studied by FTIR analysis. Surface morphology of the samples has been studied using scanning electron microscope. Electrochemical impedance spectroscopy in the temperature range 303-363K has been carried out for electrical conductivity. The maximum room temperature conductivity of 2.83×10-4S cm-1 has been observed for the GPE incorporating 7.5wt.% LiClO4. The temperature dependence of ionic conductivity obeys the Arrhenius relation. The increase in ionic conductivity with change in temperatures and salt content is observed. Transport number measurement is carried out by Wagner’s DC polarization method. Loss tangent (tan δ) and imaginary part of modulus (M‧‧) corresponding to dielectric relaxation and conductivity relaxation respectively show faster relaxation process with increasing salt content up to optimum value of 7.5wt.% LiClO4. The modulus (M‧‧) shows that the conductivity relaxation is of non-Debye type (broader than Debye peak).

Modified Bose-Einstein and Fermi-Dirac statistics if excitations are localized on an intermediate length scale: applications to non-Debye specific heat.

PubMed

Chamberlin, Ralph V; Davis, Bryce F

2013-10-01

Disordered systems show deviations from the standard Debye theory of specific heat at low temperatures. These deviations are often attributed to two-level systems of uncertain origin. We find that a source of excess specific heat comes from correlations between quanta of energy if excitations are localized on an intermediate length scale. We use simulations of a simplified Creutz model for a system of Ising-like spins coupled to a thermal bath of Einstein-like oscillators. One feature of this model is that energy is quantized in both the system and its bath, ensuring conservation of energy at every step. Another feature is that the exact entropies of both the system and its bath are known at every step, so that their temperatures can be determined independently. We find that there is a mismatch in canonical temperature between the system and its bath. In addition to the usual finite-size effects in the Bose-Einstein and Fermi-Dirac distributions, if excitations in the heat bath are localized on an intermediate length scale, this mismatch is independent of system size up to at least 10(6) particles. We use a model for correlations between quanta of energy to adjust the statistical distributions and yield a thermodynamically consistent temperature. The model includes a chemical potential for units of energy, as is often used for other types of particles that are quantized and conserved. Experimental evidence for this model comes from its ability to characterize the excess specific heat of imperfect crystals at low temperatures.

Magnetic Field Dependence of Heat Capacity Study on the (e-p) Bose-Einstein Condensation Through the Hydrogen onto D, L-Valine Optical Lattice

NASA Astrophysics Data System (ADS)

Wang, W. Q.; Gong, G. Y.; Shen, X. C.; Qiao, B. H.; Li, J. J.

2017-07-01

For the aim to investigate the role of chirality and helicity between D- and L-valine crystal lattices under Debye temperature 2 K to 20 K, the magnetic field dependence of zero-field and 1, 3 and 5 Tesla on the heat capacity were measured.

First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

NASA Astrophysics Data System (ADS)

Bentouaf, Ali; Hassan, Fouad H.; Reshak, Ali H.; Aïssa, Brahim

2017-01-01

We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew-Burke-Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

First-principles investigation of the physical properties of cubic and orthorhombic phase Na3UO4

NASA Astrophysics Data System (ADS)

Chen, Haichuan; Tian, Wenyan

2017-11-01

The anisotropic elastic properties, Vickers hardness, Debye temperature and the minimum thermal conductivity of c-Na3UO4 and o-Na3UO4 have been investigated by means of the first principles calculations. The lattice parameters are in good agreement with the available experimental data and the theoretical results. The elastic constants satisfy the mechanical stability criteria show that both of them are mechanically stable. The value of B / G and Cauchy pressure reveal that the c-Na3UO4 holds a ductile behavior while the o-Na3UO4 behaves a brittle manner. The elastic anisotropy of c-Na3UO4 is less weak than that of o-Na3UO4. The hardness shows that both of them can be classified as ;soft materials;. Finally, the Debye temperature is 452.6 K and 388.4 K, and the minimum thermal conductivities kmin is 0.883 W m-1 K-1 and 0.753 W m-1 K-1 of c-Na3UO4 and o-Na3UO4, respectively. Due to relatively lower thermal conductivity, and thereby they are suitable to be used as thermal insulating materials.

Free-energy functional of the Debye-Hückel model of simple fluids

NASA Astrophysics Data System (ADS)

Piron, R.; Blenski, T.

2016-12-01

The Debye-Hückel approximation to the free energy of a simple fluid is written as a functional of the pair correlation function. This functional can be seen as the Debye-Hückel equivalent to the functional derived in the hypernetted chain framework by Morita and Hiroike, as well as by Lado. It allows one to obtain the Debye-Hückel integral equation through a minimization with respect to the pair correlation function, leads to the correct form of the internal energy, and fulfills the virial theorem.

Elucidation of spin echo small angle neutron scattering correlation functions through model studies.

PubMed

Shew, Chwen-Yang; Chen, Wei-Ren

2012-02-14

Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length scale of a Debye correlation function is identical to that of its SESANS correlation function. For discrete Debye correlation functions, the peak of SESANS correlation function emerges at their first discrete point, whereas for continuous Debye correlation functions with greater width, the peak position shifts to a greater value. In both cases, the intensity and shape of the peak of the SESANS correlation function are determined by the width of the Debye correlation functions. Furthermore, we mimic the intramolecular and intermolecular Debye correlation functions of liquids composed of interacting particles based on a simple model to elucidate their competition in the SESANS correlation function. Our calculations show that the first local minimum of a SESANS correlation function can be negative and positive. By adjusting the spatial distribution of the intermolecular Debye function in the model, the calculated SESANS spectra exhibit the profile consistent with that of hard-sphere and sticky-hard-sphere liquids predicted by more sophisticated liquid state theory and computer simulation. © 2012 American Institute of Physics

Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

PubMed Central

Huang, Pei-Hsing; Lu, Chi-Ming

2014-01-01

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature (θ D) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

NASA Astrophysics Data System (ADS)

Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-04-01

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sun, Xiao-Wei; Liu, Zi-Jiang; Quan, Wei-Long; Song, Ting; Khenata, Rabah; Bin-Omran, Saad

2018-05-01

Using the revised Perdew-Burke-Ernzerhof generalized gradient approximation based on first-principles plane-wave pseudopotential density functional theory, the high-pressure structural phase transition of LiF is explored. From the analysis of Gibbs free energies, we find that no phase transition occurs for LiF in the presented pressure range from 0 to 1000 GPa, and this result is consistent with the theoretical prediction obtained via ab initio calculations [N.A. Smirnov, Phys. Rev. B 83 (2011) 014109]. Using the classical molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction, the melting phase diagram of LiF is determined. The obtained normalized volumes under pressure are in good agreement with our density functional theory results and the available experimental data. Meanwhile, with the help of the quasi-harmonic Debye model in which the phononic effects are considered, the thermodynamic properties of interest, including the volume thermal expansion coefficient, isothermal bulk modulus and its first and second pressure derivatives, heat capacity at constant volume, entropy, Debye temperature, and Grüneisen parameter of LiF are predicted systematically. All the properties of LiF with the stable NaCl-type structure in the temperature range of 0-4900 K and the pressure up to 1000 GPa are summarized.

Theoretical Investigation of the Thermodynamic Properties of η'-(Cu, Co)6Sn5 Alloys

NASA Astrophysics Data System (ADS)

Wu, Heng; Zhang, Xuechao; Zheng, Bing; Zhao, Xiuchen; Liu, Ying; Li, Hong; Cheng, Jingwei

2018-02-01

We perform theoretical investigations on the structures of η'-Cu6Sn5-based intermetallic compounds (IMCs) with different Co doping concentration (0-12.2 wt.%) based on density functional theory (DFT). The variations of the structural, elastic and thermodynamic properties of (Cu, Co)6Sn5 IMCs with pressure (0-18 GPa) and temperature (0-500 K) are obtained with the application of quasi-harmonic Debye model for the non-equilibrium Gibbs free energy. It is found that the volume of (Cu, Co)6Sn5 shrinks with Co concentration increasing in the range of imposed pressure and temperature. At the same time, the bulk modulus of Cu4Co2Sn5 is the largest among those of Cu6Sn5, Cu5Co1Sn5 and Cu4Co2Sn5. By calculating the Debye temperature of Cu6Sn5, we find that it is higher than that of Cu5Co1Sn5 and Cu4Co2Sn5 when the pressure is higher than 2 GPa. Meanwhile, heat capacities of all three Cu6Sn5, Cu5Co1Sn5, and Cu4Co2Sn5 converge to a near-constant value at about 1090 J/mol K in the range of the imposed pressures.

Dependence of Lunar Surface Charging on Solar Wind Plasma Conditions and Solar Irradiation

NASA Technical Reports Server (NTRS)

Stubbs, T. J.; Farrell, W. M.; Halekas, J. S.; Burchill, J. K.; Collier, M. R.; Zimmerman, M. I.; Vondrak, R. R.; Delory, G. T.; Pfaff, R. F.

2014-01-01

The surface of the Moon is electrically charged by exposure to solar radiation on its dayside, as well as by the continuous flux of charged particles from the various plasma environments that surround it. An electric potential develops between the lunar surface and ambient plasma, which manifests itself in a near-surface plasma sheath with a scale height of order the Debye length. This study investigates surface charging on the lunar dayside and near-terminator regions in the solar wind, for which the dominant current sources are usually from the pohotoemission of electrons, J(sub p), and the collection of plasma electrons J(sub e) and ions J(sub i). These currents are dependent on the following six parameters: plasma concentration n(sub 0), electron temperature T(sub e), ion temperature T(sub i), bulk flow velocity V, photoemission current at normal incidence J(sub P0), and photo electron temperature T(sub p). Using a numerical model, derived from a set of eleven basic assumptions, the influence of these six parameters on surface charging - characterized by the equilibrium surface potential, Debye length, and surface electric field - is investigated as a function of solar zenith angle. Overall, T(sub e) is the most important parameter, especially near the terminator, while J(sub P0) and T(sub p) dominate over most of the dayside.

Dispersion Relations for Proton Relaxation in Solid Dielectrics

NASA Astrophysics Data System (ADS)

Kalytka, V. A.; Korovkin, M. V.

2017-04-01

Frequency-temperature spectra of the complex permittivity are studied for proton semiconductors and dielectrics using the methods of a quasi-classical kinetic theory of dielectric relaxation (the Boltzmann kinetic theory) in the linear approximation with respect to the polarizing field in the radio frequency range at temperatures T = 50-450 K. The effect of the quantum transitions of protons on the Debye dispersion relations is taken into account for crystals with hydrogen bonds (HBC) at low temperatures (50-100 K). The diffusion coefficients and the mobilities under electrical transfer of protons in the HBCs are constructed at high temperatures (100-350 K) in a non-linear approximation with respect to the polarizing field.

One-dimensional conduction through supporting electrolytes: two-scale cathodic Debye layer.

PubMed

Almog, Yaniv; Yariv, Ehud

2011-10-01

Supporting-electrolyte solutions comprise chemically inert cations and anions, produced by salt dissolution, together with a reactive ionic species that may be consumed and generated on bounding ion-selective surfaces (e.g., electrodes or membranes). Upon application of an external voltage, a Faraday current is thereby established. It is natural to analyze this ternary-system process through a one-dimensional transport problem, employing the thin Debye-layer limit. Using a simple model of ideal ion-selective membranes, we have recently addressed this problem for moderate voltages [Yariv and Almog, Phys. Rev. Lett. 105, 176101 (2010)], predicting currents that scale as a fractional power of Debye thickness. We address herein the complementary problem of moderate currents. We employ matched asymptotic expansions, separately analyzing the two inner thin Debye layers adjacent to the ion-selective surfaces and the outer electroneutral region outside them. A straightforward calculation following comparable singular-perturbation analyses of binary systems is frustrated by the prediction of negative ionic concentrations near the cathode. Accompanying numerical simulations, performed for small values of Debye thickness, indicate a number unconventional features occurring at that region, such as inert-cation concentration amplification and electric-field intensification. The current-voltage correlation data of the electrochemical cell, obtained from compilation of these simulations, does not approach a limit as the Debye thickness vanishes. Resolution of these puzzles reveals a transformation of the asymptotic structure of the cathodic Debye layer. This reflects the emergence of an internal boundary layer, adjacent to the cathode, wherein field and concentration scaling differs from those of the Gouy-Chapman theory. The two-scale feature of the cathodic Debye layer is manifested through a logarithmic voltage scaling with Debye thickness. Accounting for this scaling, the complied current-voltage data collapses upon a single curve. This curve practically coincides with an asymptotically calculated universal current-voltage relation.

On behavior peculiarity of electron plasma

NASA Astrophysics Data System (ADS)

Gordeeva, N. M.; Yushkanov, A. A.

2018-03-01

The analysis of the analytical solution of the problem of the behavior of electron plasma in the AC electric field is fulfilled. Debye mode describes shielding of the external electric field in the plasma. The analysis of the region of existence of Debye mode, depending on the plasma parameters has been realized. A non-trivial dependence of the region of existence of Debye mode on the degree of degeneracy of the electron gas are revealed. For the case of nearly degenerate electron gas Debye mode has several areas of existence, depending on the frequency of the electric field.

Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

NASA Astrophysics Data System (ADS)

Biktagirov, Timur; Gafurov, Marat; Iskhakova, Kamila; Mamin, Georgy; Orlinskii, Sergei

2016-12-01

Density functional theory-based calculations within the framework of the plane-wave pseudopotential approach are carried out to define the phonon spectrum of hydroxyapatite Ca_{10}(PO4)6(OH)2 (HAp). It allows to describe the temperature dependence of the electronic spin-lattice relaxation time T_{1e} of the radiation-induced stable radical NO3^{2-} in HAp, which was measured in X-band (9 GHz, magnetic field strength of 0.34 T) in the temperature range T = (10-300) K. It is shown that the temperature behavior of T_{1e} at T> 20 K can be fitted via two-phonon Raman type processes with the Debye temperature Θ D ≈ 280 {K} evaluated from the phonon spectrum.

Low-temperature thermal conductivity of ferroelastic Gd 2(MoO 4) 3

NASA Astrophysics Data System (ADS)

Mielcarek, S.; Mróz, B.; Tylczyński, Z.; Piskunowicz, P.; Trybuła, Z.; Bromberek, M.

2001-05-01

Thermal conductivity, k, of GMO crystal has been measured in temperatures from 0.5 to 80 K. The maximum of k appears at 18 K and its value depends on the current domain state of the sample. The ferroelastic domain walls and antiphase boundaries, characterised by elastic inhomogeneities, are responsible for additional phonon scattering and a decrease in the thermal conductivity. The deviation of the temperature dependence of thermal conductivity from the classical Debye theory observed below 4 K is related to the anomalous behaviour of specific heat in the region of the antiferromagnetic transition at T N=0.3 K .

Semiclassical law for the apparent viscosity of non-Newtonian fluids: An analogy between thixotropy of fluids and sintering of solids

NASA Astrophysics Data System (ADS)

Mezzasalma, Stefano A.

2000-08-01

A theory is presented to describe the apparent viscosity of thixotropic fluids as a function of the rate of shear. It represents the extension of a semiclassical approach that was previously formulated to deal with matter densification phenomena in solids starting from the state equation of the medium. In this context, the Debye expression for the Helmholtz free energy has been provided with a density of vibrational modes that accounts for atomic and microstructural changes occurring at the frequency scale of momentum transport (see diffusion). Working out the steady-state condition with respect to time gives an equation relating reduced apparent viscosity (η˜) and shear rate (γ˜) through the temperature value (θ*) that is energetically equivalent to the medium vibrations implied. Viscosity also turns out to depend on the Debye temperature θD (see φ˜θ*/θD) and an equivalent Gruneisen parameter (μ), defined with respect to viscosity variations. Increasing φ in pseudoplastic and dilatant media, respectively, increases and decreases η˜, which always increases with increasing μ. The analogy between dilatancy/sintering and pseudoplasticity/desintering is suggested, and a correspondence between matter and momentum transports is traced on the basis of the phononic spectrum properties. Application to experimental measurements are presented and discussed for aqueous monodispersions of polystyrene (PS) latex particles, aqueous glycerol solutions of partially hydrolyzed polyacrylamide (PHPAA) at different sodium chloride (NaCl) concentrations, polymethylmethacrylate (PMMA) suspensions in dioctylphthalate (DOP), and for a molecularly thin liquid film of octamethylciclotetrasiloxane (OMCTS). Best fit coefficients for φ and μ have been constrained to the Debye temperature and the effective low-shear viscosity (η0) according to their dependences upon the suspended volume fraction (φ), θD=θD(φ), and η0=η0(φ), and the agreement with experimental data is quite satisfactory in all cases here examined. It is then suggested that the viscous character of a liquid can be described in terms of a coupling between Brownian diffusion and phonon wave motion.

The thermal expansion of gold: point defect concentrations and pre-melting in a face-centred cubic metal.

PubMed

Pamato, Martha G; Wood, Ian G; Dobson, David P; Hunt, Simon A; Vočadlo, Lidunka

2018-04-01

On the basis of ab initio computer simulations, pre-melting phenomena have been suggested to occur in the elastic properties of hexagonal close-packed iron under the conditions of the Earth's inner core just before melting. The extent to which these pre-melting effects might also occur in the physical properties of face-centred cubic metals has been investigated here under more experimentally accessible conditions for gold, allowing for comparison with future computer simulations of this material. The thermal expansion of gold has been determined by X-ray powder diffraction from 40 K up to the melting point (1337 K). For the entire temperature range investigated, the unit-cell volume can be represented in the following way: a second-order Grüneisen approximation to the zero-pressure volumetric equation of state, with the internal energy calculated via a Debye model, is used to represent the thermal expansion of the 'perfect crystal'. Gold shows a nonlinear increase in thermal expansion that departs from this Grüneisen-Debye model prior to melting, which is probably a result of the generation of point defects over a large range of temperatures, beginning at T / T m > 0.75 (a similar homologous T to where softening has been observed in the elastic moduli of Au). Therefore, the thermodynamic theory of point defects was used to include the additional volume of the vacancies at high temperatures ('real crystal'), resulting in the following fitted parameters: Q = ( V 0 K 0 )/γ = 4.04 (1) × 10 -18  J, V 0 = 67.1671 (3) Å 3 , b = ( K 0 ' - 1)/2 = 3.84 (9), θ D = 182 (2) K, ( v f /Ω)exp( s f / k B ) = 1.8 (23) and h f = 0.9 (2) eV, where V 0 is the unit-cell volume at 0 K, K 0 and K 0 ' are the isothermal incompressibility and its first derivative with respect to pressure (evaluated at zero pressure), γ is a Grüneisen parameter, θ D is the Debye temperature, v f , h f and s f are the vacancy formation volume, enthalpy and entropy, respectively, Ω is the average volume per atom, and k B is Boltzmann's constant.

Study of Maxwell–Wagner (M–W) relaxation behavior and hysteresis observed in bismuth titanate layered structure obtained by solution combustion synthesis using dextrose as fuel

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

Subohi, Oroosa, E-mail: oroosa@gmail.com; Shastri, Lokesh; Kumar, G.S.

2014-01-01

Graphical abstract: X-ray diffraction studies show that phase formation and crystallinity was reached only after calcinations at 800 °C. Dielectric constant versus temperature curve shows ferroelectric to paraelectric transition temperature (T{sub c}) to be 650 °C. Complex impedance curves show deviation from Debye behavior. The material shows a thin PE Loop with low remnant polarization due to high conductivity in the as prepared sample. - Highlights: • Bi{sub 4}Ti{sub 3}O{sub 12} is synthesized using solution combustion technique with dextrose as fuel. • Dextrose has high reducing capacity (+24) and generates more no. of moles of gases. • Impedance studies showmore » that the sample follows Maxwell–Wagner relaxation behavior. • Shows lower remnant polarization due to higher c-axis ratio. - Abstract: Structural, dielectric and ferroelectric properties of bismuth titanate (Bi{sub 4}Ti{sub 3}O{sub 12}) obtained by solution combustion technique using dextrose as fuel is studied extensively in this paper. Dextrose is used as fuel as it has high reducing valancy and generates more number of moles of gases during the reaction. X-ray diffraction studies show that phase formation and crystallinity was reached only after calcinations at 800 °C. Dielectric constant versus temperature curve shows ferroelectric to paraelectric transition temperature (T{sub c}) to be 650 °C. The dielectric loss is very less (tan δ < 1) at lower temperatures but increases around T{sub c} due to structural changes in the sample. Complex impedance curves show deviation from Debye behavior. The material shows a thin PE Loop with low remnant polarization due to high conductivity in the as prepared sample.« less

Temperature dependent dielectric and conductivity studies of polyvinyl alcohol-ZnO nanocomposite films by impedance spectroscopy

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

Hemalatha, K. S.; Damle, R.; Rukmani, K., E-mail: rukmani9909@yahoo.co.in

2015-10-21

Dielectric and conductivity behaviors of nano ZnO doped polyvinyl alcohol (PVA) composites for various concentrations of dopant were investigated using impedance spectroscopy for a wide range of temperatures (303 K–423 K) and frequencies (5 Hz–30 MHZ). The dielectric properties of host polymer matrix have been improved by the addition of nano ZnO and are found to be highly temperature dependent. Anomalous dielectric behavior was observed in the frequency range of 2.5 MHz–5 MHz. Increase in dielectric permittivity and dielectric loss was observed with respect to temperature. The Cole-Cole plot could be modeled by low resistance regions in a high resistance matrix and the lowest resistance wasmore » observed for the 10 mol. % films. The imaginary part of the electric modulus showed asymmetric peaks with the relaxation following Debye nature below and non-Debye nature above the peaks. The ac conductivity is found to obey Jonscher's power law, whereas the variation of dc conductivity with temperature was found to follow Arrhenius behavior. Two different activation energy values were obtained from Arrhenius plot indicating that two conduction mechanisms are involved in the composite films. Fitting the ac conductivity data to Jonscher's law indicates that large polaron assisted tunneling is the most likely conduction mechanism in the composites. Maximum conductivity is observed at 423 K for all the samples and it is optimum for 10 mol. % ZnO doped PVA composite film. Significant increase in dc and ac conductivities in these composite films makes them a potential candidate for application in electronic devices.« less

Resonant charge exchange for H-H+ in Debye plasmas

NASA Astrophysics Data System (ADS)

Laricchiuta, Annarita; Colonna, Gianpiero; Capitelli, Mario; Kosarim, Alexander; Smirnov, Boris M.

2017-11-01

The dynamics of resonant charge exchange in proton-hydrogen collisions embedded in plasma is investigated in the framework of the asymptotic approach, modified to account for the effect of Debye-Hückel screening in particle interactions. The cross sections exhibit a marked dependence on the Debye length in regimes of severe plasma confinement. Processes involving excited states H( n)-H+ are also discussed.

An Investigation of the Interatomic Bonding Characteristics of a Ti - 51at.% Al Alloy by X-Ray Diffraction

DTIC Science & Technology

1991-06-01

GROUP SUBGROUP X-ray Diffraction, XRD, TiAI, titanium , aluminum, bonding characteristics, titanium aluminides , Debye-Waller temperature factor...XRD Powder Particles (575X) .............. 47 viii I. INTRODUCTION Titanium aluminides are recognized for their high specific strength, particularly at...bonding characteristics of binary titanium aluminides . Upon the introduction of a third element to the system, a rearrangement of the valence

Proceedings of the Workshop on High Temperature Superconductivity

DTIC Science & Technology

1989-11-01

such magnetic excitations in neutron scattering studies of UPt3 and measured a corresponding Debye energy owc = 2 K, in excellent agreement with the...procedure of Budhani et al. Propylene carbonate has been found to be a suitable vehicle for direct painting, while poly (ethylene glycol methyl ether ...through neutron irradiation and chemical means will also be discussed. Specifically, results of comparative studies on the kinetics of flux motion in

Determination of the Temperature Dependence of Heat Capacity for Some Molecular Crystals of Nitro Compounds

NASA Astrophysics Data System (ADS)

Kovalev, Yu. M.; Kuropatenko, V. F.

2018-05-01

An analysis of the existing approximations used for describing the dependence of heat capacity at a constant volume on the temperature of a molecular crystal has been carried out. It is shown that the considered Debye and Einstein approximations do not enable one to adequately describe the dependence of heat capacity at a constant volume on the temperature of the molecular crystals of nitro compounds. This inference requires the development of special approximations that would describe both low-frequency and high-frequency parts of the vibrational spectra of molecular crystals. This work presents a universal dependence allowing one to describe the dependence of heat capacity at a constant volume on temperature for a number of molecular crystals of nitro compounds.

High temperature extended x-ray absorption fine structure study of multiferroic BiFeO3

NASA Astrophysics Data System (ADS)

Raghavendra Reddy, V.; Meneghini, Carlo; Kothari, Deepti; Gupta, Ajay; Aquilanti, Giuliana

2012-08-01

Local atomic structure modifications around Fe atoms in polycrystalline multiferroic BiFeO3 are studied by Fe K edge x-ray absorption spectroscopy as a function of temperature across the Néel temperature (TN = 643 K) in order to reveal local structure modifications related to the magnetic transition. This work demonstrates that on crossing TN the local structure around Fe shows peculiar changes: the Fe-O bond lengths get shorter, the ligand symmetry increases and the Fe-O bond length disorder (σ2) deviates from Debye behaviour. These results suggest that the structural transition at the ferroelectric Curie temperature (TC = 1103 K) is anticipated by early local rearrangement of the structure starting already at TN.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

‘Hard’ crystalline lattice in the Weyl semimetal NbAs

DOE PAGES

Luo, Yongkang; Ghimire, N. J.; Bauer, E. D.; ...

2016-01-14

Here, we report the effect of hydrostatic pressure on the magnetotransport properties of the Weyl semimetal NbAs. Subtle changes can be seen in the ρ xx(T) profiles with pressure up to 2.31 GPa. The Fermi surfaces undergo an anisotropic evolution under pressure: the extremal areas slightly increase in the k x-k y plane, but decrease in the k z-k y(k x) plane. The topological features of the two pockets observed at atmospheric pressure, however, remain unchanged at 2.31 GPa. No superconductivity can be seen down to 0.3 K for all the pressures measured. By fitting the temperature dependence of specificmore » heat to the Debye model, we obtain a small Sommerfeld coefficient γ 0=0.09(1) mJ (mol•K 2) -1 and a large Debye temperature, θ D=450(9) K, confirming a 'hard' crystalline lattice that is stable under pressure. We also studied the Kadowaki–Woods ratio of this low-carrier-density massless system, R KW=3.2 x 10 4 μΩ cm mol2 K 2 J -2. After we account for the small carrier density in NbAs, this R KW indicates a suppressed transport scattering rate relative to other metals.« less

Effect of Zr substitution on the thermal and mechanical properties of Rh3A (A=Nb,Ta) - A theoretical study

NASA Astrophysics Data System (ADS)

Manjula, M.; Sundareswari, M.; Viswanathan, E.

2018-04-01

The present study focuses upon the thermal and mechanical properties of Rh3ZrxA1-x (A= Nb,Ta) ternary alloys using ab initio density functional theory where Nb/Ta is substituted by Zr. These ternary alloys were investigated for the first time using elastic moduli, hardness, Debye temperature, Debye average velocity and Gruneisen parameter. Further the ductile/brittle analysis was made by using Cauchy pressure, degree of brittleness and Poisson's ratio. Systematic addition of Zr with Rh3Nb/Ta shows that Rh3Zr0.75Nb0.25, Rh3Zr0.875Nb0.125 and Rh3Zr0.875Ta0.125combinations are more ductile. Further the melting temperature of Rh3Zr0.75Nb0.25(2227 K), Rh3Zr0.875Nb0.125(2200 K) and Rh3Zr0.875Ta0.125 (2134 K) alloys are nearer to those of their parent binary alloys namely Rh3Nb (2636 K) and Rh3Ta (2562 K). Their corresponding density values (10.84 gm/cm3, 10.77 gm/cm3 and 11.09 gm/cm3) are found to be much less than those of their parent materials.

Search for anisotropy in the Debye-Waller factor of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2016-02-01

The properties of hexagonal close packed (hcp) solid 4He are dominated by large atomic zero point motions. An accurate description of these motions is therefore necessary in order to accurately calculate the properties of the system, such as the Debye-Waller (DW) factors. A recent neutron scattering experiment reported significant anisotropy in the in-plane and out-of-plane DW factors for hcp solid 4He at low temperatures, where thermal effects are negligible and only zero-point motions are expected to contribute. By contrast, no such anisotropy was observed either in earlier experiments or in path integral Monte Carlo (PIMC) simulations of solid hcp 4He. However, the earlier experiments and the PIMC simulations were both carried out at higher temperatures where thermal effects could be substantial. We seek to understand the cause of this discrepancy through variational quantum Monte Carlo simulations utilizing an accurate pair potential and a modified trial wavefunction which allows for anisotropy. Near the melting density, we find no anisotropy in an ideal hcp 4He crystal. A theoretical equation of state is derived from the calculated energies of the ideal crystal over a range of molar volumes from 7.88 to 21.3 cm3, and is found to be in good qualitative agreement with experimental data.

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.

The low temperature specific heat and electrical transport, magnetic properties of Pr0.65Ca0.35MnO3

NASA Astrophysics Data System (ADS)

Han, Zhiyong

2017-02-01

The magnetic properties, electrical transport properties, and low temperature specific heat of polycrystalline perovskite manganese oxide Pr0.65Ca0.35MnO3 have been investigated experimentally. It is found that there exists cluster glass state in the sample at low temperature besides the antiferromagnetic insulating state. With the increase of magnetic field, antiferromagnetic insulating state converts to ferromagnetic metal state and the Debye temperature decreases gradually. In addition, the low temperature electron specific heat in zero magnetic field is obviously larger than that of ordinary rare-earth manganites oxide and this phenomenon is related to the itinerant electrons in ferromagnetic cluster state and the disorder in Pr0.65Ca0.35MnO3.

X-ray diffraction study of the caged magnetic compound DyFe 2 Zn 20 at low temperatures

NASA Astrophysics Data System (ADS)

Ohashi, M.; Ohashi, K.; Sawabu, M.; Miyagawa, M.; Maeta, K.; Isikawa, Y.

2018-05-01

We have carried out high-angle X-ray powder diffraction measurements of the caged magnetic compound DyFe2Zn20 at low temperature between 14 and 300 K. Even though a strong magnetic anisotropy exists in the magnetization and magnetic susceptibility due to strong exchange interaction between Fe and Dy, almost all X-ray powder diffraction peaks correspond to Bragg reflections of the cubic structural models not only at room temperature paramagnetic state but also at low temperature magnetic ordering state. The Debye temperature is obtained to be 227 K from the results of the volumetric thermal expansion coefficient, which is approximately coincident with that of CeRu2Zn20 (245 K) and that of pure Zn metal (235 K).

Raman spectroscopic determination of the length, strength, compressibility, Debye temperature, elasticity, and force constant of the C-C bond in graphene.

PubMed

Yang, X X; Li, J W; Zhou, Z F; Wang, Y; Yang, L W; Zheng, W T; Sun, Chang Q

2012-01-21

From the perspective of bond relaxation and bond vibration, we have formulated the Raman phonon relaxation of graphene, under the stimuli of the number-of-layers, the uni-axial strain, the pressure, and the temperature, in terms of the response of the length and strength of the representative bond of the entire specimen to the applied stimuli. Theoretical unification of the measurements clarifies that: (i) the opposite trends of the Raman shifts, which are due to the number-of-layers reduction, of the G-peak shift and arises from the vibration of a pair of atoms, while the D- and the 2D-peak shifts involve the z-neighbor of a specific atom; (ii) the tensile strain-induced phonon softening and phonon-band splitting arise from the asymmetric response of the C(3v) bond geometry to the C(2v) uni-axial bond elongation; (iii) the thermal softening of the phonons originates from bond expansion and weakening; and (iv) the pressure stiffening of the phonons results from bond compression and work hardening. Reproduction of the measurements has led to quantitative information about the referential frequencies from which the Raman frequencies shift as well as the length, energy, force constant, Debye temperature, compressibility and elastic modulus of the C-C bond in graphene, which is of instrumental importance in the understanding of the unusual behavior of graphene.

Limits of metastability in amorphous ices: the neutron scattering Debye-Waller factor.

PubMed

Amann-Winkel, Katrin; Löw, Florian; Handle, Philip H; Knoll, Wiebke; Peters, Judith; Geil, Burkhard; Fujara, Franz; Loerting, Thomas

2012-12-21

Recently, it became clear that relaxation effects in amorphous ices play a very important role that has previously been overlooked. The thermodynamic history of amorphous samples strongly affects their transition behavior. In particular, well-relaxed samples show higher thermal stability, thereby providing a larger window to investigate their glass transitions. We here present neutron scattering experiments using fixed elastic window scans on relaxed forms of amorphous ice, namely expanded high density amorphous ice (eHDA), a variant of low density amorphous ice (LDA-II) and hyperquenched glassy water (HGW). These amorphous ices are expected to be true glassy counterparts of deeply supercooled liquid water, therefore fast precursor dynamics of structural relaxation are expected to appear below the calorimetric glass transition temperature. The Debye-Waller factor shows a very weak sub-T(g) anomaly in some of the samples, which might be the signature of such fast precursor dynamics. However, we cannot find this behavior consistently in all samples at all reciprocal length scales of momentum transfer.

Dielectric behavior of MgO:Li/sup +/ crystals

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

Puma, M.; Lorincz, A.; Andrews, J.F.

1980-01-01

Measurements of the dielectric constant in crystals of MgO doped with Li/sup +/ ions have been carried out after quenching from anneals at 1300/sup 0/C in static air. Prior to heat treatment the crystals showed no discernible dielectric loss but afterwards the loss tangent exceeded 0.4. For 10 min anneals the dielectric relaxation is very close to a Debye process and the temperature dependence of the maximum of the loss peak corresponds to an activation energy of 0.72 eV. When plotted in the form of a Cole-Cole arc the data indicate that deviation from a Debye relaxation amounts to amore » distribution of relaxation time no greater than that which can be accounted for with a distribution of activation energies only 0.007 eV. For longer heating times overlapping relaxation processes appear. The lack of broadening of the loss peak and the magnitude of the relaxation time yield clues as to possible loss mechanisms.« less

Dielectric behavior of MgO:Li/sup +/ crystals

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

Puma, M.; Lorincz, A.; Andrews, J.F.

1982-06-01

Measurements of the dielectric constant in crystals of MgO doped with Li/sup +/ ions have been carried out after quenching from anneals at 1300 /sup 0/C in static air. Prior to heat treatment, the crystals showed no discernible dielectric loss, but afterwards, the loss tangent exceeded 0.4. For 10-min anneals, the dielectric relaxation is very close to a Debye process, and the temperature dependence of the maximum of the loss peak corresponds to an activation energy of 0.724 eV. When plotted in the form of a Cole-Cole arc, the data indicate that deviation from a Debye relaxation amounts to amore » distribution of relaxation time no greater than that which can be accounted for with a distribution of activation energies of only 0.007 eV. For longer heating times, overlapping relaxation processes appear. The lack of broadening of the loss peak, and the magnitude of the relaxation time, yield clues as to possible loss mechanisms.« less

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

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

Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

2016-02-15

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in amore » good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0« less

Automated combinatorial method for fast and robust prediction of lattice thermal conductivity

NASA Astrophysics Data System (ADS)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Toher, Cormac; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano

The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, κl, without computing the anharmonic force constants or performing time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye temperature, θa, and the Grüneisen parameter, γ. Furthermore, different definitions can be used for these two quantities depending on the model or approximation. Here, we present a combinatorial approach based on the quasi-harmonic approximation to elucidate which definitions of both variables produce the best predictions of κl. A set of 42 compounds was used to test accuracy and robustness of all possible combinations. This approach is ideal for obtaining more accurate values than fast screening models based on the Debye model, while being significantly less expensive than methodologies that solve the Boltzmann transport equation.

A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model

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

Xiao, Tiejun; Song, Xueyu

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated inmore » a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. In conclusion, our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.« less

A molecular Debye-Huckel theory of solvation in polar fluids: An extension of the Born model

DOE PAGES

Xiao, Tiejun; Song, Xueyu

2017-12-06

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated inmore » a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. In conclusion, our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.« less

A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model

NASA Astrophysics Data System (ADS)

Xiao, Tiejun; Song, Xueyu

2017-12-01

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model.

PubMed

Xiao, Tiejun; Song, Xueyu

2017-12-07

A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-Hückel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-Hückel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.

Electron Debye scale Kelvin-Helmholtz instability: Electrostatic particle-in-cell simulations

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

Lee, Sang-Yun; Lee, Ensang, E-mail: eslee@khu.ac.kr; Kim, Khan-Hyuk

2015-12-15

In this paper, we investigated the electron Debye scale Kelvin-Helmholtz (KH) instability using two-dimensional electrostatic particle-in-cell simulations. We introduced a velocity shear layer with a thickness comparable to the electron Debye length and examined the generation of the KH instability. The KH instability occurs in a similar manner as observed in the KH instabilities in fluid or ion scales producing surface waves and rolled-up vortices. The strength and growth rate of the electron Debye scale KH instability is affected by the structure of the velocity shear layer. The strength depends on the magnitude of the velocity and the growth ratemore » on the velocity gradient of the shear layer. However, the development of the electron Debye scale KH instability is mainly determined by the electric field generated by charge separation. Significant mixing of electrons occurs across the shear layer, and a fraction of electrons can penetrate deeply into the opposite side fairly far from the vortices across the shear layer.« less

Lattice Dynamical, Elastic and Thermodynamical Properties of III-V Semiconductor AlSb, GaSb and Their Mixed Semiconductor Ga_{1-x}AlxSb

NASA Astrophysics Data System (ADS)

Kushwaha, A. K.

2017-07-01

A proposed eleven-parameter three-body shell model is used to study the lattice dynamical properties such as phonon dispersion relations along high symmetry directions, phonon density of states, variation of specific heat and Debye characteristic temperature with absolute temperature, elastic constants and related properties for III-V semiconductor AlSb, GaSb and their mixed semiconductor Ga_{1-x}AlxSb having zinc-blende structure. We found an overall good agreement with the available experimental and theoretical results available in the literature.

Thermodynamic properties of Ba{sub 1-x}La{sub x}CoO{sub 3}

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

Gaur, N. K., E-mail: srl-nkgaur@yahoo.co.in; Thakur, Rasna, E-mail: rasnathakur@yahoo.com; Thakur, Rajesh K., E-mail: thakur.rajesh2009@gmail.com

2016-05-06

We have predicted the thermodynamic behavior of Ba{sub 1-x}La{sub x}CoO{sub 3} family at temperature 1K≤T≤300K using the Modified Rigid Ion Model (MRIM). The specific heat of BaCoO{sub 3} with La doping in the perovskite structure at A-site has been reported. Also, the cohesive energy (ϕ), molecular force constant (f), Reststrahlen frequency (υ), Debye temperature (θ{sub D}), specific heat (C) and Gruneisen parameter (γ) of Ba{sub 1-x}La{sub x}CoO{sub 3} compounds are discussed.

Thermal expansion and specific heat of La1-xTexCoO3

NASA Astrophysics Data System (ADS)

Thakur, Rasna; Thakur, Rajesh K.; Gaur, N. K.

2018-05-01

We present the specific heat and thermal expansion of La1-xTexCoO3 family using Modified Rigid Ion Model (MRIM). The effect of Te doping on the thermal and cohesive properties have been studied by an atomistic approach. The Debye temperature of these perovskite materials is also predicted. The effect of Tellurium doping on lattice specific heat (C), thermal expansion (α) of La1-xTexCoO3 (x= 0.05-0.25) as a function of temperature (1K≤T≤1000K) is reported probably for the first time.

Effective Coulomb force modeling for spacecraft in Earth orbit plasmas

NASA Astrophysics Data System (ADS)

Seubert, Carl R.; Stiles, Laura A.; Schaub, Hanspeter

2014-07-01

Coulomb formation flight is a concept that utilizes electrostatic forces to control the separations of close proximity spacecraft. The Coulomb force between charged bodies is a product of their size, separation, potential and interaction with the local plasma environment. A fast and accurate analytic method of capturing the interaction of a charged body in a plasma is shown. The Debye-Hückel analytic model of the electrostatic field about a charged sphere in a plasma is expanded to analytically compute the forces. This model is fitted to numerical simulations with representative geosynchronous and low Earth orbit (GEO and LEO) plasma environments using an effective Debye length. This effective Debye length, which more accurately captures the charge partial shielding, can be up to 7 times larger at GEO, and as great as 100 times larger at LEO. The force between a sphere and point charge is accurately captured with the effective Debye length, as opposed to the electron Debye length solutions that have errors exceeding 50%. One notable finding is that the effective Debye lengths in LEO plasmas about a charged body are increased from centimeters to meters. This is a promising outcome, as the reduced shielding at increased potentials provides sufficient force levels for operating the electrostatically inflated membrane structures concept at these dense plasma altitudes.

Temperature-dependent photoluminescence of CuAlO2 single crystals fabricated by using a flux self-removal method

NASA Astrophysics Data System (ADS)

Nam, Y. S.; Yoon, J. S.; Ju, H. L.; Chang, S. K.; Baek, K. S.

2014-10-01

The temperature-dependent behavior of p-type transparent semiconducting oxide CuAlO2 single crystals prepared by using a flux self-removal method in alumina crucibles was investigated through transmittance and photoluminescence (PL) measurements at temperatures from 12 K to room temperature. The low-temperature (12 K) PL spectrum shows two weak, broad emission peaks, one at 3.52 eV and the other at 3.08 eV, which we assign to excitonic emission and to defectrelated emission originating from copper vacancies. The positions of the PL peaks as functions of temperature exhibit a normal behavior satisfying the standard Varshini law, and the Debye temperature is found to be θ D = 610 ± 80 K. The exciton-binding energy of the CuAlO2 single crystal is estimated to be 49 meV from the PL intensity change with temperature.

Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV-28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum.

PubMed

Tantau, L J; Chantler, C T; Bourke, J D; Islam, M T; Payne, A T; Rae, N A; Tran, C Q

2015-07-08

We use the x-ray extended range technique (XERT) to experimentally determine the mass attenuation coefficient of silver in the x-ray energy range 11 kev-28 kev including the silver K absorption edge. The results are accurate to better than 0.1%, permitting critical tests of atomic and solid state theory. This is one of the most accurate demonstrations of cross-platform accuracy in synchrotron studies thus far. We derive the mass absorption coefficients and the imaginary component of the form factor over this range. We apply conventional XAFS analytic techniques, extended to include error propagation and uncertainty, yielding bond lengths accurate to approximately 0.24% and thermal Debye-Waller parameters accurate to 30%. We then introduce the FDMX technique for accurate analysis of such data across the full XAFS spectrum, built on full-potential theory, yielding a bond length accuracy of order 0.1% and the demonstration that a single Debye parameter is inadequate and inconsistent across the XAFS range. Two effective Debye-Waller parameters are determined: a high-energy value based on the highly-correlated motion of bonded atoms (σ(DW) = 0.1413(21) Å), and an uncorrelated bulk value (σ(DW) = 0.1766(9) Å) in good agreement with that derived from (room-temperature) crystallography.

Fields in laser-ablated plasmas generalized to degenerate electrons and to Fermi energy in nuclei with change to quark-gluon plasma

NASA Astrophysics Data System (ADS)

Hora, Heinrich; Miley, George H.; Osman, Frederick; Hammerling, Peter X.

2004-09-01

The studies of laser ablation have lead to a new theory of nuclei, endothermic nuclei generation and quark-gluon plasmas. The surface of ablated plasma expanding into vacuum after high power laser irradiation of targets, contains an electric double layer having the thickness of the Debye length. This led to the discovery of surface tension of plasmas and to the internal dynamic electric fields in all inhomogeneous plasmas. The surface causes stabilization by short length surface waves smoothing the expanding plasma plume. Generalizing this to the degenerate electrons in a metal with the Fermi energy instead of the temperature, resulted in the surface tension of metals in agreement with measurements. Taking then the Fermi energy in the Debye length for nucleons results in a theory of nuclei with stable confinement of protons and neutrons just at the well known nuclear density, and in the Debye length equal to Hofstadter's decay of the nuclear surface. Increasing the nuclear density by a factor of 6 leads to the change of the Fermi energy into its relativistic branch where no surface energy is possible and the particle mass is not defined, permitting the quark-gluon plasma. Expansion of this higher density at the big band or in a supernova results in nucleation and element generation. The Boltzmann equilibrium permits the synthesis of nuclei even in the endothermic range limited to about uranium.

Annealing Effects on the Normal-State Resistive Properties of Underdoped Cuprates

NASA Astrophysics Data System (ADS)

Vovk, R. V.; Khadzhai, G. Ya.; Nazyrov, Z. F.; Kamchatnaya, S. N.; Feher, A.; Dobrovolskiy, O. V.

2018-05-01

The influence of room-temperature annealing on the parameters of the basal-plane electrical resistance of underdoped YBa_2Cu_3O_{7-δ } and HoBa_2Cu_3O_{7-δ } single crystals in the normal and superconducting states is investigated. The form of the derivatives dρ (T)/dT makes it possible to determine the onset temperature of the fluctuation conductivity and indicates a nonuniform distribution of the labile oxygen. Annealing has been revealed to lead to a monotonic decrease in the oxygen deficiency, that primarily manifests itself as a decrease in the residual resistance, an increase of T_c, and a decrease in the Debye temperature.

Electrical properties of Ba(Dy{sub 1/2}Nb{sub 1/2})O{sub 3} ceramic

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

Nath, K. Amar, E-mail: karn190@gmail.com; Chandra, K. P., E-mail: kpchandra23@gmail.com; Dubey, K., E-mail: kirandubey45@yahoo.com

2016-05-06

Polycrystalline Ba(Dy{sub 1/2}Nb{sub 1/2})O{sub 3} was prepared using a high-temperature solid-state reaction method. X-ray diffraction analysis indicated the formation of a single-phase cubic structure having space group Pm3m. AC impedance plots as a function of frequency at different temperatures were used to analyse the electrical behaviour of the sample, which indicated the negative temperature coefficient of resistance character. Complex impedance analysis targeted non-Debye type dielectric relaxation. Frequency dependent ac conductivity data obeyed Jonscher’s power law. The apparent activation energy was estimated to be 0.97 eV at 1 kHz.

Neutron Diffraction Study On Gamma To Alpha Phase Transition In Ce0.9th0.1 Alloy

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

Lashley, Jason C1; Heffner, Robert H; Llobet, A

2008-01-01

Comprehensive neutron diffraction measurements were performed to study the isostructural {gamma} {leftrightarrow} {alpha} phase transition in Ce{sub 0.9}Th{sub 0.1} alloy. Using Rietveld refinements, we obtained lattice and thermal parameters as a function of temperature. From the temperature slope of the thermal parameters, we determined Debye temperatures {Theta}{sup {gamma}}{sub D} = 133(1) K and {Theta}{sup {alpha}}{sub D} = 140(1) K for the {gamma} phase and the {alpha} phase, respectively. This result implies that the vibrational entropy change is not significant at the {gamma} {leftrightarrow} {alpha} transition, contrary to that from elemental Cerium [Phys. Rev. Lett. 92, 105702, 2004].

Localized heating on silicon field effect transistors: device fabrication and temperature measurements in fluid.

PubMed

Elibol, Oguz H; Reddy, Bobby; Nair, Pradeep R; Dorvel, Brian; Butler, Felice; Ahsan, Zahab S; Bergstrom, Donald E; Alam, Muhammad A; Bashir, Rashid

2009-10-07

We demonstrate electrically addressable localized heating in fluid at the dielectric surface of silicon-on-insulator field-effect transistors via radio-frequency Joule heating of mobile ions in the Debye layer. Measurement of fluid temperatures in close vicinity to surfaces poses a challenge due to the localized nature of the temperature profile. To address this, we developed a localized thermometry technique based on the fluorescence decay rate of covalently attached fluorophores to extract the temperature within 2 nm of any oxide surface. We demonstrate precise spatial control of voltage dependent temperature profiles on the transistor surfaces. Our results introduce a new dimension to present sensing systems by enabling dual purpose silicon transistor-heaters that serve both as field effect sensors as well as temperature controllers that could perform localized bio-chemical reactions in Lab on Chip applications.

Potential of an emissive cylindrical probe in plasma.

PubMed

Fruchtman, A; Zoler, D; Makrinich, G

2011-08-01

The floating potential of an emissive cylindrical probe in a plasma is calculated for an arbitrary ratio of Debye length to probe radius and for an arbitrary ion composition. In their motion to the probe the ions are assumed to be collisionless. For a small Debye length, a two-scale analysis for the quasineutral plasma and for the sheath provides analytical expressions for the emitted and collected currents and for the potential as functions of a generalized mass ratio. For a Debye length that is not small, it is demonstrated that, as the Debye length becomes larger, the probe potential approaches the plasma potential and that the ion density near the probe is not smaller but rather is larger than it is in the plasma bulk.

Mössbauer spectroscopy of human liver ferritin and its analogue, Ferrum Lek, in the temperature range of 295-90 K: Comparison within the homogeneous iron core model

NASA Astrophysics Data System (ADS)

Alenkina, Irina V.; Oshtrakh, Michael I.; Klencsár, Zoltán; Kuzmann, Ernő; Semionkin, Vladimir A.

2014-10-01

Human liver ferritin and its pharmaceutical analogue, Ferrum Lek, containing nanosized hydrous ferric oxides cores in the forms of ferrihydrite and akaganéite, respectively, were studied using Mössbauer spectroscopy with a high velocity resolution in the temperature range of 295-90 K. To simplify comparison, these spectra were fitted using one quadrupole doublet within the homogeneous iron core model. An unusual line broadening with a temperature decrease was observed in this way for human liver ferritin below ˜150 K and for Ferrum Lek below ˜130 K. Some anomalies were also observed below these temperatures for spectral area and quadrupole splitting. The Debye temperature for both iron cores was evaluated from temperature dependence of isomer shift using the temperature dependence of the second-order Doppler shift.

Investigating the Structural, Thermal, and Electronic Properties of the Zircon-Type ZrSiO4, ZrGeO4 and HfSiO4 Compounds

NASA Astrophysics Data System (ADS)

Chiker, Fafa; Boukabrine, Fatiha; Khachai, H.; Khenata, R.; Mathieu, C.; Bin Omran, S.; Syrotyuk, S. V.; Ahmed, W. K.; Murtaza, G.

2016-11-01

In the present study, the structural, thermal, and electronic properties of some important orthosilicate dielectrics, such as the ZrSiO4, ZrGeO4, and HfSiO4 compounds, have been investigated theoretically with the use of first-principle calculations. We attribute the application of the modified Becke-Johnson exchange potential, which is basically an improvement over the local density approximation and the Perdew-Burke-Ernzerhof exchange-correlation functional, for a better description of the band gaps of the compounds. This resulted in a good agreement with our estimated values in comparison with the reported experimental data, specifically for the ZrSiO4, and HfSiO4 compounds. Conversely, for the ZrGeO4 compound, the calculated electronic band structure shows a direct band gap at the Γ point with the value of 5.79 eV. Furthermore, our evaluated thermal properties that are calculated by using the quasi-harmonic Debye model indicated that the volume variation with temperature is higher in the ZrGeO4 compound as compared to both the ZrSiO4 and HfSiO4 compounds, which is ascribed to the difference between the electron shells of the Si and Ge atoms. Therefore, these results also indicate that while the entropy ( S) and enthalpy ( U) parameters increase monotonically, the free energy ( G), in contrast, decreases monotonically with increasing temperature, respectively. Moreover, the pressure and temperature dependencies of the Debye temperature Θ, thermal expansion coefficient, and heat capacities C V were also predicted in our study.

The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

NASA Astrophysics Data System (ADS)

Song, Ting; Sun, Xiao-Wei; Tian, Jun-Hong; Wei, Xiao-Ping; Wan, Gui-Xin; Ma, Qin

2017-04-01

In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn2RuGe in CuHg2Ti-type structure in the pressure range of 0-50 GPa. Present calculations predict that Mn2RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μB and -0.90 μB, respectively. In the study of the energy band structures and density of states, Mn2RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn2RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0-900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn2RuZ-type Heusler alloy family.

Influence of the Debye length on the interaction of a small molecule-modified Au nanoparticle with a surface-bound bioreceptor.

PubMed

Bukar, Natalia; Zhao, Sandy Shuo; Charbonneau, David M; Pelletier, Joelle N; Masson, Jean-Francois

2014-05-18

We report that a shorter Debye length and, as a consequence, decreased colloidal stability are required for the molecular interaction of folic acid-modified Au nanoparticles (Au NPs) to occur on a surface-bound receptor, human dihydrofolate reductase (hDHFR). The interaction measured using surface plasmon resonance (SPR) sensing was optimal in a phosphate buffer at pH 6 and ionic strength exceeding 300 mM. Under these conditions, the aggregation constant of the Au NPs was approximately 10(4) M(-1) s(-1) and the Debye length was below 1 nm, on the same length scale as the size of the folate anion (approximately 0.8 nm). Longer Debye lengths led to poorer SPR responses, revealing a reduced affinity of the folic acid-modified Au NPs for hDHFR. While high colloidal stability of Au NPs is desired in most applications, these conditions may hinder molecular interactions due to Debye lengths exceeding the size of the ligand and thus preventing close interactions with the surface-bound molecular receptor.

Boundary asymptotics for a non-neutral electrochemistry model with small Debye length

NASA Astrophysics Data System (ADS)

Lee, Chiun-Chang; Ryham, Rolf J.

2018-04-01

This article addresses the boundary asymptotics of the electrostatic potential in non-neutral electrochemistry models with small Debye length in bounded domains. Under standard physical assumptions motivated by non-electroneutral phenomena in oxidation-reduction reactions, we show that the electrostatic potential asymptotically blows up at boundary points with respect to the bulk reference potential as the scaled Debye length tends to zero. The analysis gives a lower bound for the blow-up rate with respect to the model parameters. Moreover, the maximum potential difference over any compact subset of the physical domain vanishes exponentially in the zero-Debye-length limit. The results mathematically confirm the physical description that electrolyte solutions are electrically neutral in the bulk and are strongly electrically non-neutral near charged surfaces.

Thermal conductance of interfaces with molecular layers - low temperature transient absorption study on gold nanorods supported on self assembled monolayers

NASA Astrophysics Data System (ADS)

Wang, Wei; Huang, Jingyu; Murphy, Catherine; Cahill, David; University of Illinois At Urbana Champaign, Department of Materials Science; Engineering Team; Department Collaboration

2011-03-01

While heat transfer via phonons across solid-solid boundary has been a core field in condense matter physics for many years, vibrational energy transport across molecular layers has been less well elucidated. We heat rectangular-shaped gold nanocrystals (nanorods) with Ti-sapphire femtosecond pulsed laser at their longitudinal surface plasmon absorption wavelength to watch how their temperature evolves in picoseconds transient. We observed single exponential decay behavior, which suggests that the heat dissipation is only governed by a single interfacial conductance value. The ``RC'' time constant was 300ps, corresponding to a conductance value of 95MW/ m 2 K. This interfacial conductance value is also a function of ambient temperature since at temperatures as low as 80K, which are below the Debye temperature of organic layers, several phonon modes were quenched, which shut down the dominating channels that conduct heat at room temperature.

Localized Heating on Silicon Field Effect Transistors: Device Fabrication and Temperature Measurements in Fluid

PubMed Central

Elibol, Oguz H.; Reddy, Bobby; Nair, Pradeep R.; Dorvel, Brian; Butler, Felice; Ahsan, Zahab; Bergstrom, Donald E.; Alam, Muhammad A.; Bashir, Rashid

2010-01-01

We demonstrate electrically addressable localized heating in fluid at the dielectric surface of silicon-on-insulator field-effect transistors via radio-frequency Joule heating of mobile ions in the Debye layer. Measurement of fluid temperatures in close vicinity to surfaces poses a challenge due to the localized nature of the temperature profile. To address this, we developed a localized thermometry technique based on the fluorescence decay rate of covalently attached fluorophores to extract the temperature within 2 nm of any oxide surface. We demonstrate precise spatial control of voltage dependent temperature profiles on the transistor surfaces. Our results introduce a new dimension to present sensing systems by enabling dual purpose silicon transistor-heaters that serve both as field effect sensors as well as temperature controllers that could perform localized bio-chemical reactions in Lab on Chip applications. PMID:19967115

Determination of molecular configuration by debye length modulation.

PubMed

Vacic, Aleksandar; Criscione, Jason M; Rajan, Nitin K; Stern, Eric; Fahmy, Tarek M; Reed, Mark A

2011-09-07

Silicon nanowire field effect transistors (FETs) have emerged as ultrasensitive, label-free biodetectors that operate by sensing bound surface charge. However, the ionic strength of the environment (i.e., the Debye length of the solution) dictates the effective magnitude of the surface charge. Here, we show that control of the Debye length determines the spatial extent of sensed bound surface charge on the sensor. We apply this technique to different methods of antibody immobilization, demonstrating different effective distances of induced charge from the sensor surface.

Structural investigations of bismuth lead borosilicate glasses under the influence of gamma irradiation through ultrasonic studies

NASA Astrophysics Data System (ADS)

Bootjomchai, Cherdsak; Laopaiboon, Jintana; Laopaiboon, Raewat

2012-04-01

The ultrasonic velocity measurements for different compositions of irradiated bismuth lead borosilicate glasses xBi2O3-(50-x)PbO-20B2O3-30SiO2 (x=2, 4, 6, 8, and 10 mol.%) were performed at room temperature using pulse-echo technique. Densities of glass samples were measured by Archimedes' principle using n-hexane as the immersion liquid. The results from the studies show that ultrasonic velocity, elastic moduli, Poisson's ratio, microhardness, and the Debye temperature increase with increasing bismuth oxide content and increasing gamma-radiation dose (3-12 Gy).

Conduction mechanism, impedance spectroscopic investigation and dielectric behavior of La0.5Ca0.5-xAgxMnO3 manganites with compositions below the concentration limit of silver solubility in perovskites (0 ≤ x ≤ 0.2).

PubMed

Rahmouni, H; Smari, M; Cherif, B; Dhahri, E; Khirouni, K

2015-06-14

This study presents the electrical properties, complex impedance analysis and dielectrical behavior of La0.5Ca0.5-xAgxMnO3 manganites with compositions below the concentration limit of silver solubility in perovskites (0 ≤ x ≤ 0.2). Transport measurements indicate that all the samples have a semiconductor-like behavior. The metal-semiconductor transition is not observed across the whole temperature range explored [80 K-700 K]. At a specific temperature, a saturation region was marked in the σ (T) curves. We obtained a maximum σdc value at ambient temperature with the introduction of 20% Ag content. Two hopping models were applied to study the conduction mechanism. We found that activation energy (Ea) related to ac-conductivity is lower than the Ea implicated in dc-conductivity. Complex impedance analysis confirms the contribution of grain boundary to conductivity and permits the attribution of grain boundary capacitance evolution to the temperature dependence of the barrier layer width. From the temperature dependence of the average normalized change (ANC), we deduce the temperature at which the available density of trapped charge states vanishes. Such a temperature is close to the temperature at which the saturation region appears in σ(T) curves. Moreover, complex impedance analysis (CIA) indicates the presence of electrical relaxation in materials. It is noteworthy that relaxation species such as defects may be responsible for electrical conduction. The dielectric behavior of La0.5Ca0.5-xAgxMnO3 manganites has a Debye-like relaxation with a sharp decrease in the real part of permittivity at a frequency where the imaginary part of permittivity (ε'') and tg δ plots versus frequency demonstrate a relaxation peak. The Debye-like relaxation is explained by Maxwell-Wagner (MW) polarization. Experimental results are found to be in good agreement with the Smit and Wijn theory.

Redshift of the Heα emission line of He-like ions under a plasma environment

NASA Astrophysics Data System (ADS)

Fang, T. K.; Wu, C. S.; Gao, X.; Chang, T. N.

2017-11-01

By carefully following the spatial and temporal criteria of the Debye-Hückel (DH) approximation, we present a detailed theoretical study on the redshifts of the spectroscopically isolated Heα lines corresponding to the 1 s 2 p 1P →1 s21S emission from two-electron ions embedded in external dense plasma. We first focus our study on the ratio R =Δ ωα/ωo between the redshift Δ ωα due to the external plasma environment and the energy ωo of the Heα line in the absence of the plasma. Interestingly, the result of our calculation shows that this ratio R turns out to vary as a nearly universal function of a reduced Debye length λD(Z ) =(Z -1 ) D . Since the ratio R dictates the necessary energy resolution for a quantitative measurement of the redshifts and, at the same time, the Debye length D is linked directly to the plasma density and temperature, the dependence of R on D should help to facilitate the potential experimental efforts for a quantitative measurement of the redshifts for the Heα line of the two-electron ions. In addition, our study has led to a nearly constant redshift Δ ωα at a given D for all He-like ions with Z between 5 and 18 based on our recent critical assessment of the applicability of the DH approximation to atomic transitions. These two general features, if confirmed by observation, would offer a viable and easy alternative in the diagnostic efforts of the dense plasma.

Ultrasonic Characterization of Superhard Material: Osmium Diboride

NASA Astrophysics Data System (ADS)

Yadawa, P. K.

2012-12-01

Higher order elastic constants have been calculated in hexagonal structured superhard material OsB2 at room temperature following the interaction potential model. The temperature variation of the ultrasonic velocities is evaluated along different angles with unique axis of the crystal using the second order elastic constants. The ultrasonic velocity decreases with the temperature along particular orientation with the unique axis. Temperature variation of the thermal relaxation time and Debye average velocities are also calculated along the same orientation. The temperature dependency of the ultrasonic properties is discussed in correlation with elastic, thermal and electrical properties. It has been found that the thermal conductivity is the main contributor to the behaviour of ultrasonic attenuation as a function of temperature and the responsible cause of attenuation is phonon-phonon interaction. The mechanical properties of OsB2 at low temperature are better than at high temperature, because at low temperature it has low ultrasonic velocity and ultrasonic attenuation. Superhard material OsB2 has many industrial applications, such as abrasives, cutting tools and hard coatings.

A numerical method for electro-kinetic flow with deformable fluid interfaces

NASA Astrophysics Data System (ADS)

Booty, Michael; Ma, Manman; Siegel, Michael

2013-11-01

We consider two-phase flow of ionic fluids whose motion is driven by an imposed electric field. At a fluid interface, a screening cloud of ions develops and forms an electro-chemical double layer or Debye layer. The imposed field acts on this induced charge distribution, resulting in a strong slip flow near the interface. We formulate a ``hybrid'' or multiscale numerical method in the thin Debye layer limit that incorporates an asymptotic analysis of the electrostatic potential and fluid dynamics in the Debye layer into a boundary integral solution of the full moving boundary problem. Results of the method are presented that show time-dependent deformation and steady state drop interface shapes when the timescale for charge-up of the Debye layer is either much less than or comparable to the timescale of the flow.

Numerical study of the influence of solid polarization on electrophoresis at finite Debye thickness.

PubMed

Bhattacharyya, Somnath; De, Simanta

2015-09-01

The influence of solid polarization on the electrophoresis of a uniformly charged dielectric particle for finite values of the particle-to-fluid dielectric permittivity ratio is analyzed quantitatively without imposing the thin Debye length or weak-field assumption. Present analysis is based on the computation of the coupled Poisson-Nernst-Planck and Stokes equations in the fluid domain along with the Laplace equation within the solid. The electrophoretic velocity is determined through the balance of forces acting on the particle. The solid polarization of the charged particle produces a reduction on its electrophoretic velocity compared to a nonpolarizable particle of the same surface charge density. In accordance with the existing thin-layer analysis, our computed results for thin Debye layer shows that the solid polarization is important only when the applied electric field is strong. When the Debye length is in the order of the particle size, the electrophoretic velocity decreases with the rise of the particle permittivity and attains a saturation limit at large values of the permittivity. Our computed solution for electrophoretic velocity is in agreement with the existing asymptotic analyses based on a thin Debye layer for limiting cases.

Field-Assisted Splitting of Pure Water Based on Deep-Sub-Debye-Length Nanogap Electrochemical Cells.

PubMed

Wang, Yifei; Narayanan, S R; Wu, Wei

2017-08-22

Owing to the low conductivity of pure water, using an electrolyte is common for achieving efficient water electrolysis. In this paper, we have fundamentally broken through this common sense by using deep-sub-Debye-length nanogap electrochemical cells to achieve efficient electrolysis of pure water (without any added electrolyte) at room temperature. A field-assisted effect resulted from overlapped electrical double layers can greatly enhance water molecules ionization and mass transport, leading to electron-transfer limited reactions. We have named this process "virtual breakdown mechanism" (which is completely different from traditional mechanisms) that couples the two half-reactions together, greatly reducing the energy losses arising from ion transport. This fundamental discovery has been theoretically discussed in this paper and experimentally demonstrated in a group of electrochemical cells with nanogaps between two electrodes down to 37 nm. On the basis of our nanogap electrochemical cells, the electrolysis current density from pure water can be significantly larger than that from 1 mol/L sodium hydroxide solution, indicating the much better performance of pure water splitting as a potential for on-demand clean hydrogen production.

Effect of double layers on magnetosphere-ionosphere coupling

NASA Technical Reports Server (NTRS)

Lysak, Robert L.; Hudson, Mary K.

1987-01-01

The Earth's auroral zone contains dynamic processes occurring on scales from the length of an auroral zone field line which characterizes Alfven wave propagation to the scale of microscopic processes which occur over a few Debye lengths. These processes interact in a time-dependent fashion since the current carried by the Alfven waves can excite microscopic turbulence which can in turn provide dissipation of the Alfven wave energy. This review will first describe the dynamic aspects of auroral current structures with emphasis on consequences for models of microscopic turbulence. A number of models of microscopic turbulence will be introduced into a large-scale model of Alfven wave propagation to determine the effect of various models on the overall structure of auroral currents. In particular, the effects of a double layer electric field which scales with the plasma temperature and Debye length is compared with the effect of anomalous resistivity due to electrostatic ion cyclotron turbulence in which the electric field scales with the magnetic field strength. It is found that the double layer model is less diffusive than in the resistive model leading to the possibility of narrow, intense current structures.

Breakdown of the Debye approximation for the acoustic modes with nanometric wavelengths in glasses

PubMed Central

Monaco, Giulio; Giordano, Valentina M.

2009-01-01

On the macroscopic scale, the wavelengths of sound waves in glasses are large enough that the details of the disordered microscopic structure are usually irrelevant, and the medium can be considered as a continuum. On decreasing the wavelength this approximation must of course fail at one point. We show here that this takes place unexpectedly on the mesoscopic scale characteristic of the medium range order of glasses, where it still works well for the corresponding crystalline phases. Specifically, we find that the acoustic excitations with nanometric wavelengths show the clear signature of being strongly scattered, indicating the existence of a cross-over between well-defined acoustic modes for larger wavelengths and ill-defined ones for smaller wavelengths. This cross-over region is accompanied by a softening of the sound velocity that quantitatively accounts for the excess observed in the vibrational density of states of glasses over the Debye level at energies of a few milli-electronvolts. These findings thus highlight the acoustic contribution to the well-known universal low-temperature anomalies found in the specific heat of glasses. PMID:19240211

Oligoyne Molecular Junctions for Efficient Room Temperature Thermoelectric Power Generation.

PubMed

Sadeghi, Hatef; Sangtarash, Sara; Lambert, Colin J

2015-11-11

Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane and oligoyne chains of various lengths and find that, due to the more rigid nature of the latter, the phonon thermal conductances of oligoynes are counterintuitively lower than that of the corresponding alkanes. The thermal conductance of oligoynes decreases monotonically with increasing length, whereas the thermal conductance of alkanes initially increases with length and then decreases. This difference in behavior arises from phonon filtering by the gold electrodes and disappears when higher-Debye-frequency electrodes are used. Consequently a molecule that better transmits higher-frequency phonon modes, combined with a low-Debye-frequency electrode that filters high-energy phonons is a viable strategy for suppressing phonon transmission through the molecular junctions. The low thermal conductance of oligoynes, combined with their higher thermopower and higher electrical conductance lead to a maximum thermoelectric figure of merit of ZT = 1.4, which is several orders of magnitude higher than that of alkanes.

On the nonlinear variation of dc conductivity with dielectric relaxation time

NASA Astrophysics Data System (ADS)

Johari, G. P.; Andersson, Ove

2006-09-01

The long-known observations that dc conductivity σdc of an ultraviscous liquid varies nonlinearly with the dielectric relaxation time τ, and the slope of the logσdc against logτ plot deviates from -1 are currently seen as two of the violations of the Debye-Stokes-Einstein equation. Here we provide a formalism using a zeroth order Bjerrum description for ion association to show that in addition to its variation with temperature T and pressure P, impurity ion population varies with a liquid's equilibrium dielectric permittivity. Inclusion of this electrostatic effect modifies the Debye-Stokes-Einstein equation to log(σdcτ )=constant+logα, where α is the T and P-dependent degree of ionic dissociation of an electrolytic impurity. Variation of a liquid's shear modulus with T and P would add to the nonlinearity of σdc-τ relation, as would a nonequivalence of the shear and dielectric relaxation times, proton transfer along the hydrogen bonds, or occurrence of another chemical process. This is illustrated by using the data for ultraviscous acetaminophen-aspirin liquid.

Dependence of ion density in the wake of the AE-C satellite on the ratio of body size to Debye length in an (O/sup +/)-dominated plasma

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

Samir, U.; Kaufman, Y.J.; Brace, L.H.

Measurements of electron temperature, satellite potential, ion density and ion composition from the cylindrical electrostatic probe and the Bennett ion mass spectrometer on board the AE-C satellite were used to investigate the influence of the body size parameter R/sub D/=R/sub 0//lambda/sub D/ (where R/sub 0/ is the satellite radius and lambda/sub D/ is the ambient Debye length) on ion distribution in the very near wake. The investigation focused on (O/sup +/) plasmas. It was found that the ratio (..beta..) of density in the wake to ambient density varies with R/sub D/ and that the variation can be described by amore » simple exponential relationship of the form ..beta..=a/sub 0/ exp (a/sub 1/R/sub D/) for 37< or =R/sub D/< or =247 and a/sub 0/=0.006, a/sub 1/=-0.009. the present study extends that of Samir et al. (1979a).« less

Stern potential and Debye length measurements in dilute ionic solutions with electrostatic force microscopy.

PubMed

Kumar, Bharat; Crittenden, Scott R

2013-11-01

We demonstrate the ability to measure Stern potential and Debye length in dilute ionic solution with atomic force microscopy. We develop an analytic expression for the second harmonic force component of the capacitive force in an ionic solution from the linearized Poisson-Boltzmann equation. This allows us to calibrate the AFM tip potential and, further, obtain the Stern potential of sample surfaces. In addition, the measured capacitive force is independent of van der Waals and double layer forces, thus providing a more accurate measure of Debye length.

Debye mass in de Sitter space

NASA Astrophysics Data System (ADS)

Popov, Fedor K.

2018-06-01

We calculate the one-loop contributions to the polarization operator for scalar quantum electrodynamics in different external electromagnetic and gravitational fields. In the case of gravity, de Sitter space and its different patches were considered. It is shown that the Debye mass appears only in the case of alpha-vacuum in the Expanding Poincare Patch. It can be shown either by direct computations or by using analytical and causal properties of the de Sitter space. Also, the case of constant electric field is considered and the Debye mass is calculated.

Assessing the contributions of surface waves and complex rays to far-field Mie scattering by use of the Debye series

NASA Technical Reports Server (NTRS)

Hovenac, Edward A.; Lock, James A.

1991-01-01

The contributions of complex rays and the secondary radiation shed by surface waves to scattering by a dielectric sphere are calculated in the context of the Debye series expansion of the Mie scattering amplitudes. Also, the contributions of geometrical rays are reviewed and compared with the Debye series. Interference effects between surface waves, complex waves, and geometrical waves are calculated, and the possibility of observing these interference effects is discussed. Experimental data supporting the observation of a surface wave-geometrical pattern is presented.

A Study of Dielectric Properties of Proteinuria between 0.2 GHz and 50 GHz

PubMed Central

Mun, Peck Shen; Ting, Hua Nong; Ong, Teng Aik; Wong, Chew Ming; Ng, Kwan Hong; Chong, Yip Boon

2015-01-01

This paper investigates the dielectric properties of urine in normal subjects and subjects with chronic kidney disease (CKD) at microwave frequency of between 0.2 GHz and 50 GHz. The measurements were conducted using an open-ended coaxial probe at room temperature (25°C), at 30°C and at human body temperature (37°C). There were statistically significant differences in the dielectric properties of the CKD subjects compared to those of the normal subjects. Statistically significant differences in dielectric properties were observed across the temperatures for normal subjects and CKD subjects. Pearson correlation test showed the significant correlation between proteinuria and dielectric properties. The experimental data closely matched the single-pole Debye model. The relaxation dispersion and relaxation time increased with the proteinuria level, while decreasing with the temperature. As for static conductivity, it increased with proteinuria level and temperature. PMID:26066351

Novel specific heat and magnetoresistance behavior of Tb0.5Ho0.5Mn2Si2

NASA Astrophysics Data System (ADS)

Pandey, Swati; Siruguri, V.; Rawat, R.

2018-04-01

In this report, we study temperature dependent heat capacity and electrical resistance of Tb1-xHoxMn2Si2 (x = 0.5). Two successive low temperature magnetic transitions T1 (˜15 K) and T2 (˜25 K) are observed from both measurements. Anomalous rise in heat capacity at low temperatures is ascribed to the nuclear Schottky effect. Sommerfeld coefficient (γ), Debye temperature (θD) and density of states at Fermi level N(EF) is calculated from the zero field specific heat data. We observe 4f contribution to heat capacity from T1 to 100K, which is attributed to crystal field effect. In the electrical transport study, application of the magnetic field shows a substantial change around the ordering temperature of rare earth moment resulting in large positive magnetoresistance of about 20% with field change of 6T.

Dusty plasma in a glow discharge in helium in temperature range of 5–300 K

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

Samoilov, I. S.; Baev, V. P.; Timofeev, A. V., E-mail: timofeevalvl@gmail.com

2017-03-15

Dusty plasma structures in glow discharge in helium in the temperature range of 5–300 K are investigated experimentally. We have described the experimental setup that makes it possible to continuously vary the temperature regime. The method for experimental data processing has been described. We have measured interparticle distances in the temperature range of 9–295 K and compared them with the Debye radius. We indicate the ranges of variations in experimental parameters in which plasma–dust structures are formed and various types of their behavior are manifested (rotation, vibrations of structures, formation of vertical linear chains, etc.). The applicability of the Yukawamore » potential to the description of the structural properties of a dusty plasma in the experimental conditions is discussed.« less

Universal Non-Debye Scaling in the Density of States of Amorphous Solids.

PubMed

Charbonneau, Patrick; Corwin, Eric I; Parisi, Giorgio; Poncet, Alexis; Zamponi, Francesco

2016-07-22

At the jamming transition, amorphous packings are known to display anomalous vibrational modes with a density of states (DOS) that remains constant at low frequency. The scaling of the DOS at higher packing fractions remains, however, unclear. One might expect to find a simple Debye scaling, but recent results from effective medium theory and the exact solution of mean-field models both predict an anomalous, non-Debye scaling. Being mean-field in nature, however, these solutions are only strictly valid in the limit of infinite spatial dimension, and it is unclear what value they have for finite-dimensional systems. Here, we study packings of soft spheres in dimensions 3 through 7 and find, away from jamming, a universal non-Debye scaling of the DOS that is consistent with the mean-field predictions. We also consider how the soft mode participation ratio evolves as dimension increases.

Pyroelectric effect and lattice thermal conductivity of InN/GaN heterostructures

NASA Astrophysics Data System (ADS)

Hansdah, Gopal; Sahoo, Bijay Kumar

2018-06-01

The built-in-polarization (BIP) of InN/GaN heterostructures enhances Debye temperature, phonon mean free path and thermal conductivity of the heterostructure at room temperature. The variation of thermal conductivities (kp: including polarization mechanism and k: without polarization mechanism) with temperature predicts the existence of a transition temperature (Tp) between primary and secondary pyroelectric effect. Below Tp, kp is lower than k; while above Tp, kp is significantly contributed from BIP mechanism due to thermal expansion. A thermodynamic theory has been proposed to explain the result. The room temperature thermal conductivity of InN/GaN heterostructure with and without polarization is respectively 32 and 48 W m-1 K-1. The temperature Tp and room temperature pyroelectric coefficient of InN has been predicted as 120 K and -8.425 μC m-2 K-1, respectively which are in line with prior literature studies. This study suggests that thermal conductivity measurement in InN/GaN heterostructures can help to understand the role of phonons in pyroelectricity.

Re-appearance of cooperativity in ultra-small spin-crossover [Fe(pz){Ni(CN)₄}] nanoparticles.

PubMed

Peng, Haonan; Tricard, Simon; Félix, Gautier; Molnár, Gábor; Nicolazzi, William; Salmon, Lionel; Bousseksou, Azzedine

2014-10-06

A reverse nanoemulsion technique was used for the elaboration of [Fe(pz){Ni(CN)4}] nanoparticles. Low-temperature micellar exchange made it possible to elaborate ultra-small nanoparticles with sizes down to 2 nm. When decreasing the size of the particles from 110 to 12 nm the spin transition shifts to lower temperatures, becomes gradual, and the hysteresis shrinks. On the other hand, a re-opening of the hysteresis was observed for smaller (2 nm) particles. A detailed (57)Fe Mössbauer spectroscopy analysis was used to correlate this unusual phenomenon to the modification of the stiffness of the nanoparticles thanks to the determination of their Debye temperature. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Disorder in Ag7GeSe5I, a superionic conductor: temperature-dependent anharmonic structural study.

PubMed

Albert, Stéphanie; Pillet, Sébastien; Lecomte, Claude; Pradel, Annie; Ribes, Michel

2008-02-01

A temperature-dependent structural investigation of the substituted argyrodite Ag(7)GeSe(5)I has been carried out on a single crystal from 15 to 475 K, in steps of 50 K, and correlated to its conductivity properties. The argyrodite crystallizes in a cubic cell with the F\\bar 43m space group. The crystal structure exhibits high static and dynamic disorder which has been efficiently accounted for using a combination of (i) Gram-Charlier development of the Debye-Waller factors for iodine and silver, and (ii) a split-atom model for Ag(+) ions. An increased delocalization of the mobile d(10) Ag(+) cations with temperature has been clearly shown by the inspection of the joint probability-density functions; the corresponding diffusion pathways have been determined.

Temperature dependence of the kinetic energy in the Zr40Be60 amorphous alloy

NASA Astrophysics Data System (ADS)

Syrykh, G. F.; Stolyarov, A. A.; Krzystyniak, M.; Romanelli, G.; Sadykov, R. A.

2017-05-01

The average kinetic energy < E(T)> of the atomic nucleus for each element of the amorphous alloy Zr40Be60 in the temperature range 10-300 K has been measured for the first time using VESUVIO spectrometer (ISIS). The experimental values of < E(T)> have been compared to the partial ZrBe spectra refined by a recursion method based on the data obtained with thermal neutron scattering. The satisfactory agreement has been reached with the calculations using partial spectra based on thermal neutron spectra obtained with recursion method. In addition, the experimental data have been compared to the Debye model. The measurements at different temperatures (10, 200, and 300 K) will provide an opportunity to evaluate the significance of anharmonicity in the dynamics of metallic glasses.

Structure and magnetic properties of ScFe 10Si 2

NASA Astrophysics Data System (ADS)

Bodak, O. I.; Stȩpień-Damm, J.; Drulis, H.; Kotur, B.; Suski, W.; Vagizov, F. G.; Wochowski, K.; Mydlarz, T.

1995-02-01

ScFe 10Si 2 crystallizes in the ThMn 12-type tetragonal structure with the space group I4/mmm and the lattice parameters: a = 0.8280 (1) nm, c = 0.4706 (1) nm and c/ a = 0.57. In the refinement performed for 317 independent reflections and 10 variable parameters, a final discrepancy factor R = 4.69% has been reached. The compound is ferromagnetic below 506 K ( 57Fe ME) and 560 K (magnetic). The distribution of the Fe atoms in the 8( i), 8( j) and 8( f) positions corresponds to 40, 31 and 29%, respectively. The Debye temperature determined from the temperature dependence of the isomer shift is 340 K.

Luminescence Anisotropy and Thermal Effect of Magnetic and Electric Dipole Transitions of Cr3+ Ions in Yb:YAG Transparent Ceramic.

PubMed

Tang, Fei; Ye, Honggang; Su, Zhicheng; Bao, Yitian; Guo, Wang; Xu, Shijie

2017-12-20

In this article, we present an in-depth optical study on luminescence spectral features and the thermal effect of the magnetic dipole (MD) transitions (e.g., the R lines of 2 E → 4 A 2 ) and the associated electric dipole transitions (e.g., phonon-induced sidebands of the R lines) of Cr 3+ ions in ytterbium-yttrium aluminum garnet polycrystalline transparent ceramic. The doubly split R lines predominately due to the doublet splitting of the 2 E level of the Cr 3+ ion in an octahedral crystal field are found to show a very large anisotropy in both emission intensity and thermal broadening. The large departure from the intensity equality between them could be interpreted in terms of large difference in coupling strength with phonons for the doubly split states of the 2 E level. For the large anisotropy in thermal broadening, very different effective Debye temperatures for the two split states may be responsible for it. Besides the 2 E excited state, the higher excited states, for example, 4 T 1 and 4 T 2 of the Cr 3+ ion, also exhibit a very large inequality in coupling strength with phonons at room temperature. By examining the Stokes phonon sidebands of the MD R lines at low temperatures with the existing ion-phonon coupling theory, we reveal that they indeed carry fundamental information of phonons. For example, their broad background primarily reflects Debye density of states of acoustic phonons. These new results significantly enrich our existing understanding on interesting but challenging luminescence mechanisms of ion-phonon coupling systems.

Dielectric and electrical studies of Pr{sup 3+} doped nano CaSiO{sub 3} perovskite ceramics

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

Kulkarni, Sandhya, E-mail: pappu.sandhyakulkarni@gmail.com; Nagabhushana, B.M.; Parvatikar, Narsimha

2014-02-01

Highlights: • CaSiO{sub 3}:Pr{sup 3+} was prepared by facile low temperature solution combustion method. • The crystalline phase of the product is obtained by adopting sintering method. • Samples prepared at 500 °C and calcined at 900 °C for 3 h showed β-phase. • The Pr{sup 3+} doped CaSiO{sub 3} shows “unusual results”. • The electrical microstructure has been accepted to be of internal barrier layer capacitor. - Abstract: CaSiO{sub 3} nano-ceramic powder doped with Pr{sup 3+} has been prepared by solution combustion method. The powder Ca{sub 0.95}Pr{sub 0.05}SiO{sub 3} is investigated for its dielectric and electrical properties at roommore » temperature to study the effect of doping. The sample is characterized by X-ray diffraction and infrared spectroscopy. The size of either of volume elements of CaSiO{sub 3}:Pr{sup 3+} estimated from transmission electron microscopy is about 180–200 nm. The sample shows colossal dielectric response at room temperature. This colossal dielectric behaviour follows Debye-type relaxation and can be explained by Maxwell–Wagner (MW) polarization. However, analysis of impedance and electric modulus data using Cole–Cole plot shows that it deviates from ideal Debye behaviour resulting from the distribution of relaxation times. The distribution in the relaxation times may be attributed to existence of electrically heterogeneous grains, insulating grain boundary, and electrode contact regions. Doping, thus, results in substantial modifications in the dielectric and electrical properties of the nano-ceramic CaSiO{sub 3}.« less

Elastic and anelastic relaxations associated with the incommensurate structure of Pr0.48Ca0.52MnO3

NASA Astrophysics Data System (ADS)

Carpenter, Michael A.; Howard, Christopher J.; McKnight, Ruth E. A.; Migliori, Albert; Betts, Jon B.; Fanelli, Victor R.

2010-10-01

The elastic and anelastic properties of a polycrystalline sample of Pr0.48Ca0.52MnO3 have been investigated by resonant ultrasound spectroscopy, as a function of temperature (10-1130 K) and magnetic field strength (0-15 T). Marked softening of the shear modulus as the Pnma↔incommensurate phase transition at ˜235K in zero field is approached from either side is consistent with pseudoproper ferroelastic character, driven by an order parameter with Γ3+ symmetry associated with Jahn-Teller ordering. This is accompanied by an increase in attenuation just below the transition point. The attenuation remains relatively high down to ˜80K , where there is a distinct Debye peak. It is attributed to coupling of shear strain with the Γ3+ order parameter which, in turn, controls the repeat distance of the incommensurate structure. Kinetic data extracted from the Debye peak suggest that the rate-controlling process could be related to migration of polarons. Elastic softening and stiffening as a function of magnetic field at constant temperatures between 177 and ˜225K closely resembles the behavior as a function of temperature at 0, 5, and 10 T and is consistent with thermodynamically continuous behavior for the phase transition in both cases. This overall pattern can be rationalized in terms of linear/quadratic coupling between the Γ3+ order parameter and an order parameter with Σ1 or Σ2 symmetry. It is also consistent with a dominant role for spontaneous strains in determining the strength of coupling, evolution of the incommensurate microstructure, and equilibrium evolution of the Jahn-Teller ordered structure through multicomponent order-parameter space.

Phase transition, thermodynamics properties and IR spectrum of α- and γ-RDX: First principles and MD studies

NASA Astrophysics Data System (ADS)

Yuan, Jiaonan; Ji, Guangfu; Chen, Xiangrong; Wei, Dongqing; Zhao, Feng; Wu, Qiang

2016-01-01

In present letter, based on density functional theory plus dispersion (DFT-D) and a self-consistent charge density-functional tight-binding (SCC-DFTB) method, the structural and electronic properties are reported, and the phase transition are investigated by analyzing its thermodynamics properties and IR spectrum of RDX. The anisotropy of α- and γ-RDX were discussed at 0⿿10 GPa. By fitting the third-order Birch⿿Murnaghan equation of states, the bulk modulus and its pressure derivative of RDX were determined. The α-RDX phase is found stable at ambient condition, however, under pressures, both the values of lattice constants a, b, c and the οEvdw at around 4 GPa show abrupt changes which indicate a structural transition occurred. By analyzing the linear compressibility of a, b, c axes at 0⿿8 GPa, one clearly see that the molecules in α-RDX phase underwent rotations and translational motion to their position in the γ-RDX phase at about 4 GPa, which validates the α⿿γ phase transition. The IR spectra of α-form and γ-form RDX was calculated by analyzing the trajectory of molecules motion, which also show the phase transition from the spectra changes. Employing the quasi-harmonic Debye model, the enthalpy and specific heat were investigated at various pressures of both phases. The condition of equal enthalpies in both phases also indicates the phase transition of α-form to γ-form at around 4 GPa. The variation of specific heat with temperature approaches to the classical Dulong⿿Petit's law at high temperature, while at low-temperature it obeys the Debye's T3 law.

Chiral smectic-A and smectic-C phases with de Vries characteristics

NASA Astrophysics Data System (ADS)

Yadav, Neelam; Panov, V. P.; Swaminathan, V.; Sreenilayam, S. P.; Vij, J. K.; Perova, T. S.; Dhar, R.; Panov, A.; Rodriguez-Lojo, D.; Stevenson, P. J.

2017-06-01

Infrared and dielectric spectroscopic techniques are used to investigate the characteristics of two chiral smectics, namely, 1,1,3,3,5,5,5-heptamethyltrisiloxane 1-[4'-(undecyl-1-oxy)-4-biphenyl(S,S)-2-chloro-3-methylpentanoate] (MS i3M R11 ) and tricarbosilane-hexyloxy-benzoic acid (S)-4'-(1-methyl-hexyloxy)-3'-nitro-biphenyl-4-yl ester (W599). The orientational features and the field dependencies of the apparent tilt angle and the dichroic ratio for homogeneous planar-aligned samples were calculated from the absorbance profiles obtained at different temperatures especially in the smectic-A* phase of these liquid crystals. The dichroic ratios of the C-C phenyl ring stretching vibrations were considered for the determination of the tilt angle at different temperatures and different voltages. The low values of the order parameter obtained with and without an electric field applied across the cell in the Sm -A* phase for both smectics are consistent with the de Vries concept. The generalized Langevin-Debye model introduced in the literature for explaining the electro-optical response has been applied to the results from infrared spectroscopy. The results show that the dipole moment of the tilt-correlated domain diverges as the transition temperature from Sm -A* to Sm -C* is approached. The Debye-Langevin model is found to be extremely effective in confirming some of the conclusions of the de Vries chiral smectics and gives additional results on the order parameter and the dichroic ratio as a function of the field across the cell. Dielectric spectroscopy finds large dipolar fluctuations in the Sm -A* phase for both compounds and again these confirm their de Vries behavior.

Accounting for Debye sheath expansion for proud Langmuir probes in magnetic confinement fusion plasmas.

PubMed

Tsui, C K; Boedo, J A; Stangeby, P C

2018-01-01

A Child-Langmuir law-based method for accounting for Debye sheath expansion while fitting the current-voltage I-V characteristic of proud Langmuir probes (electrodes that extend into the volume of the plasma) is described. For Langmuir probes of a typical size used in tokamak plasmas, these new estimates of electron temperature and ion saturation current density values decreased by up to 60% compared to methods that did not account for sheath expansion. Changes to the collection area are modeled using the Child-Langmuir law and effective expansion perimeter l p , and the model is thus referred to as the "perimeter sheath expansion method." l p is determined solely from electrode geometry, so the method may be employed without prior measurement of the magnitude of the sheath expansion effects for a given Langmuir probe and can be used for electrodes of different geometries. This method correctly predicts the non-saturating ΔI/ΔV slope for cold, low-density plasmas where sheath-expansion effects are strong, as well as for hot plasmas where ΔI/ΔV ∼ 0, though it is shown that the sheath can still significantly affect the collection area in these hot conditions. The perimeter sheath expansion method has several advantages compared to methods where the non-saturating current is fitted: (1) It is more resilient to scatter in the I-V characteristics observed in turbulent plasmas. (2) It is able to separate the contributions to the ΔI/ΔV slope from sheath expansion to that of the high energy electron tail in high Te conditions. (3) It calculates the change in the collection area due to the Debye sheath for conditions where ΔI/ΔV ∼ 0 and for V = V f .

Accounting for Debye sheath expansion for proud Langmuir probes in magnetic confinement fusion plasmas

NASA Astrophysics Data System (ADS)

Tsui, C. K.; Boedo, J. A.; Stangeby, P. C.; TCV Team

2018-01-01

A Child-Langmuir law-based method for accounting for Debye sheath expansion while fitting the current-voltage I-V characteristic of proud Langmuir probes (electrodes that extend into the volume of the plasma) is described. For Langmuir probes of a typical size used in tokamak plasmas, these new estimates of electron temperature and ion saturation current density values decreased by up to 60% compared to methods that did not account for sheath expansion. Changes to the collection area are modeled using the Child-Langmuir law and effective expansion perimeter lp, and the model is thus referred to as the "perimeter sheath expansion method." lp is determined solely from electrode geometry, so the method may be employed without prior measurement of the magnitude of the sheath expansion effects for a given Langmuir probe and can be used for electrodes of different geometries. This method correctly predicts the non-saturating ΔI/ΔV slope for cold, low-density plasmas where sheath-expansion effects are strong, as well as for hot plasmas where ΔI/ΔV ˜ 0, though it is shown that the sheath can still significantly affect the collection area in these hot conditions. The perimeter sheath expansion method has several advantages compared to methods where the non-saturating current is fitted: (1) It is more resilient to scatter in the I-V characteristics observed in turbulent plasmas. (2) It is able to separate the contributions to the ΔI/ΔV slope from sheath expansion to that of the high energy electron tail in high Te conditions. (3) It calculates the change in the collection area due to the Debye sheath for conditions where ΔI/ΔV ˜ 0 and for V = Vf.

Transient electromagnetic scattering by a radially uniaxial dielectric sphere: Debye series, Mie series and ray tracing methods

NASA Astrophysics Data System (ADS)

Yazdani, Mohsen

Transient electromagnetic scattering by a radially uniaxial dielectric sphere is explored using three well-known methods: Debye series, Mie series, and ray tracing theory. In the first approach, the general solutions for the impulse and step responses of a uniaxial sphere are evaluated using the inverse Laplace transformation of the generalized Mie series solution. Following high frequency scattering solution of a large uniaxial sphere, the Mie series summation is split into the high frequency (HF) and low frequency terms where the HF term is replaced by its asymptotic expression allowing a significant reduction in computation time of the numerical Bromwich integral. In the second approach, the generalized Debye series for a radially uniaxial dielectric sphere is introduced and the Mie series coefficients are replaced by their equivalent Debye series formulations. The results are then applied to examine the transient response of each individual Debye term allowing the identification of impulse returns in the transient response of the uniaxial sphere. In the third approach, the ray tracing theory in a uniaxial sphere is investigated to evaluate the propagation path as well as the arrival time of the ordinary and extraordinary returns in the transient response of the uniaxial sphere. This is achieved by extracting the reflection and transmission angles of a plane wave obliquely incident on the radially oriented air-uniaxial and uniaxial-air boundaries, and expressing the phase velocities as well as the refractive indices of the ordinary and extraordinary waves in terms of the incident angle, optic axis and propagation direction. The results indicate a satisfactory agreement between Debye series, Mie series and ray tracing methods.

Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

NASA Astrophysics Data System (ADS)

Erum, Nazia; Iqbal, Muhammad Azhar

2017-11-01

The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

Theoretical analysis of the electronic, optical and thermal properties of lead strontium telluride alloys Pb1-xSrxTe (x = 0.0-1.0)

NASA Astrophysics Data System (ADS)

Chouit, F.; Sifi, C.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.; Rai, D. P.; Bin Omran, S.

2018-02-01

We have simulated different physical properties of Pb1-xSrxTe semiconductors, using the Ab-initio full potential augmented plane wave (FP-LAPW) method. The two commonly used exchange potentials viz., PBE-GGA and WC-GGA are used along with the most recently developed modified Becke and Johnson (mBJ) potential to study the electronic and optical properties. In this study, we have observed an increase in band gap values as well as the lattice parameter with increasing the concentration of Sr atoms in Pb1-xSrxTe alloys while the bulk modulus and the refractive index have reverse effect. The microscopic origin of the band gap bowing is explained using the approach of Zunger and co-workers. At ambient conditions (p = 0, T = 0), the calculations indicate that Pb1-xSrxTe is a direct band gap semiconductor R-R with x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75 and 0.875. The refractive indices are also calculated using the FP-LAPW method and the models of Moss, Ravindra and the Herve-Vandame. The obtained results are in consistent with the previous available data. To study the thermal effects, the temperature effect on the lattice parameters, thermal expansions, heat capacities the quasi-harmonic Debye model is applied. The Debye temperature is determined from the non-equilibrium Gibbs function.

Thermodynamic and mechanical properties of TiC from ab initio calculation

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

Dang, D. Y.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn

2014-07-21

The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature,more » while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.« less

Implementation of a method for calculating temperature-dependent resistivities in the KKR formalism

NASA Astrophysics Data System (ADS)

Mahr, Carsten E.; Czerner, Michael; Heiliger, Christian

2017-10-01

We present a method to calculate the electron-phonon induced resistivity of metals in scattering-time approximation based on the nonequilibrium Green's function formalism. The general theory as well as its implementation in a density-functional theory based Korringa-Kohn-Rostoker code are described and subsequently verified by studying copper as a test system. We model the thermal expansion by fitting a Debye-Grüneisen curve to experimental data. Both the electronic and vibrational structures are discussed for different temperatures, and employing a Wannier interpolation of these quantities we evaluate the scattering time by integrating the electron linewidth on a triangulation of the Fermi surface. Based thereupon, the temperature-dependent resistivity is calculated and found to be in good agreement with experiment. We show that the effect of thermal expansion has to be considered in the whole calculation regime. Further, for low temperatures, an accurate sampling of the Fermi surface becomes important.

Structural relaxation in the hydrogen-bonding liquids N-methylacetamide and water studied by optical Kerr effect spectroscopy.

PubMed

Turton, David A; Wynne, Klaas

2008-04-21

Structural relaxation in the peptide model N-methylacetamide (NMA) is studied experimentally by ultrafast optical Kerr effect spectroscopy over the normal-liquid temperature range and compared to the relaxation measured in water at room temperature. It is seen that in both hydrogen-bonding liquids, beta relaxation is present, and in each case, it is found that this can be described by the Cole-Cole function. For NMA in this temperature range, the alpha and beta relaxations are each found to have an Arrhenius temperature dependence with indistinguishable activation energies. It is known that the variations on the Debye function, including the Cole-Cole function, are unphysical, and we introduce two general modifications: One allows for the initial rise of the function, determined by the librational frequencies, and the second allows the function to be terminated in the alpha relaxation.

Dielectric relaxation and conduction mechanism studies of BNT-BT-BKT ceramics

NASA Astrophysics Data System (ADS)

Chandrasekhar, M.; Khatua, Dipak Kumar; Pattanayak, Ranjit; Kumar, P.

2017-12-01

Electrical properties of 0.884Bi0.5Na0.5TiO3-0.036BaTiO3-0.08Bi0.5K0.5TiO3 ceramic samples were investigated in 100Hz to 1 MHz frequency range and in 200-450 °C temperature range using impedance spectroscopy technique. Real part of impedance versus frequency plots in lower frequency region revealed its PTCR behavior and NTCR behaviors in higher frequency region. Impedance study also suggested the presence of non-Debye type relaxation mechanism. Cole-Cole plots suggested two relaxation regions, in which grain and grain, grain boundary effects were prominent in lower and high temperature regions, respectively. DC conductivity followed Arrhenius law with an activation energy of ∼0.79 and 1.2 eV, which suggested that the charge carrier were cation vacancies in lower temperature region whereas cation vacancies and oxygen vacancies in higher temperature region.

Relaxation processes and conduction mechanism in bismuth ferrite lead titanate composites

NASA Astrophysics Data System (ADS)

Sahu, Truptimayee; Behera, Banarji

2018-02-01

In this study, samarium (Sm)-doped multiferroic composites of 0.8BiSmxFe1-xO3-0.2PbTiO3 where x = 0.05, 0.10, 0.15, and 0.20 were prepared via the conventional solid state reaction route. The electrical properties of these composites were analyzed using an impedance analyzer over a wide range of temperatures and frequencies (102-106 Hz). The impedance and modulus analyses confirmed the presence of both bulk and grain boundary effects in the materials. The temperature dependence of impedance and modulus spectrum indicated the negative temperature coefficient of resistance behavior. The dielectric relaxation exhibited non-Debye type behavior and it was temperature dependent. The relaxation time (τ) and DC conductivity followed an Arrhenius type behavior. The frequency-dependent AC conductivity obeyed Jonscher's power law. The correlated barrier hopping model was appropriate to understand the conduction mechanism in the composites considered.

Superconducting properties of Rh 9 In 4 S 4 single crystals

DOE PAGES

Kaluarachchi, Udhara S.; Lin, Qisheng; Xie, Weiwei; ...

2016-03-28

The synthesis and crystallographic, thermodynamic, and transport properties of single crystalline Rh 9In 4S 4 were studied. The resistivity, magnetization, and specific heat measurements all clearly indicate bulk superconductivity with a critical temperature, T c~2.25 K. The Sommerfeld coefficient γ and the Debye temperature (ΘD) were found to be 34 mJ mol –1 K –2 and 217 K, respectively. The observed specific heat jump, ΔC/γT c=1.66, is larger than the expected BCS weak coupling value of 1.43. Ginzburg-Landau (GL) ratio of the low-temperature GL-penetration depth, λ GL≈5750 Å, to the GL-coherence length, ξ GL≈94 Å, is large: κ ~60. However,more » we observed a peak effect in the resistivity measurement as a function of both temperature and magnetic field.« less

Effect of sintering temperature on micro structural and impedance spectroscopic properties of Ni0.5Zn0.5Fe2O4 nano ferrite

NASA Astrophysics Data System (ADS)

Venkatesh, Davuluri; Ramesh, K. V.; Sastry, C. V. S. S.

2017-07-01

Ni-Zn nanoferrite Ni0.5Zn0.5Fe2O4 is prepared by citrate gel auto combustion method and sintered at various temperatures 800, 900, 1000, 1100 and 1200°C. The room temperature x-ray diffraction conforms that the single phase spinel structure is formed. Crystallite size and density were increased with increasing of sintering temperature. From Raman spectroscopy all sintered samples are single phase with cubic spinel structure belong to Fd3m space group. From surface morphology studies it is clearly observed that the particle size increased with increasing of sintering temperature. Impedance spectroscopy revel that increasing of conductivity is due to grain resistance is decreased with increasing of sintering temperature. Cole-Cole plots are studied from impedance data. The electrical modulus analysis shows that non-Debye nature of Ni0.5Zn0.5Fe2O4 ferrite.

Eddies in a bottleneck: an arbitrary Debye length theory for capillary electroosmosis.

PubMed

Park, Stella Y; Russo, Christopher J; Branton, Daniel; Stone, Howard A

2006-05-15

Using an applied electrical field to drive fluid flows becomes desirable as channels become smaller. Although most discussions of electroosmosis treat the case of thin Debye layers, here electroosmotic flow (EOF) through a constricted cylinder is presented for arbitrary Debye lengths (kappa(-1)) using a long wavelength perturbation of the cylinder radius. The analysis uses the approximation of small potentials. The varying diameter of the cylinder produces radially and axially varying effective electric fields, as well as an induced pressure gradient. We predict the existence of eddies for certain constricted geometries and propose the possibility of electrokinetic trapping in these regions. We also present a leading-order criterion which predicts central eddies in very narrow constrictions at the scale of the Debye length. Eddies can be found both in the center of the channel and along the perimeter, and the presence of the eddies is a consequence of the induced pressure gradient that accompanies electrically driven flow into a narrow constriction.

Eddies in a Bottleneck: An Arbitrary Debye Length Theory for Capillary Electroosmosis

PubMed Central

Park, Stella Y.; Russo, Christopher J.; Branton, Daniel; Stone, Howard A.

2011-01-01

Using an applied electrical field to drive fluid flows becomes desirable as channels become smaller. Although most discussions of electroosmosis treat the case of thin Debye layers, here electroosmotic flow (EOF) through a constricted cylinder is presented for arbitrary Debye lengths (κ−1) using a long wavelength perturbation of the cylinder radius. The analysis uses the approximation of small potentials. The varying diameter of the cylinder produces radially and axially varying effective electric fields, as well as an induced pressure gradient. We predict the existence of eddies for certain constricted geometries and propose the possibility of electrokinetic trapping in these regions. We also present a leading-order criterion which predicts central eddies in very narrow constrictions at the scale of the Debye length. Eddies can be found both in the center of the channel and along the perimeter, and the presence of the eddies is a consequence of the induced pressure gradient that accompanies electrically driven flow into a narrow constriction. PMID:16376361

Calculation of Debye-Scherrer diffraction patterns from highly stressed polycrystalline materials

DOE PAGES

MacDonald, M. J.; Vorberger, J.; Gamboa, E. J.; ...

2016-06-07

Calculations of Debye-Scherrer diffraction patterns from polycrystalline materials have typically been done in the limit of small deviatoric stresses. Although these methods are well suited for experiments conducted near hydrostatic conditions, more robust models are required to diagnose the large strain anisotropies present in dynamic compression experiments. A method to predict Debye-Scherrer diffraction patterns for arbitrary strains has been presented in the Voigt (iso-strain) limit. Here, we present a method to calculate Debye-Scherrer diffraction patterns from highly stressed polycrystalline samples in the Reuss (iso-stress) limit. This analysis uses elastic constants to calculate lattice strains for all initial crystallite orientations, enablingmore » elastic anisotropy and sample texture effects to be modeled directly. Furthermore, the effects of probing geometry, deviatoric stresses, and sample texture are demonstrated and compared to Voigt limit predictions. An example of shock-compressed polycrystalline diamond is presented to illustrate how this model can be applied and demonstrates the importance of including material strength when interpreting diffraction in dynamic compression experiments.« less

FAST TRACK COMMUNICATION: Oscillation structures in elastic and electron capture cross sections for H+-H collisions in Debye plasmas

NASA Astrophysics Data System (ADS)

Wu, Y.; Wang, J. G.; Krstic, P. S.; Janev, R. K.

2010-10-01

We find that the number of vibrational states in the ground potential of a H2+ molecular ion embedded in the Debye plasma and the number of Regge oscillations in the resonant charge transfer cross section of the H+ + H collision system in the plasma are quasi-conserved when the Debye radius D is larger than 1.4a0. The elastic and resonant charge transfer processes in the H+ + H collision have been studied in the 0.1 meV-100 eV collision energy range for a wide range of Debye radii using a highly accurate calculation based on the modified ab initio multireference configuration interaction code. Remarkable plasma screening effects have been found in both the molecular structure and the collision dynamics of this system. Shape resonances, Regge and glory oscillations have been found in the integral cross sections in the considered energy range even for strong interaction screening, showing their ubiquitous nature.

The nuclear size and mass effects on muonic hydrogen-like atoms embedded in Debye plasma

NASA Astrophysics Data System (ADS)

Poszwa, A.; Bahar, M. K.; Soylu, A.

2016-10-01

Effects of finite nuclear size and finite nuclear mass are investigated for muonic atoms and muonic ions embedded in the Debye plasma. Both nuclear charge radii and nuclear masses are taken into account with experimentally determined values. In particular, isotope shifts of bound state energies, radial probability densities, transition energies, and binding energies for several atoms are studied as functions of Debye length. The theoretical model based on semianalytical calculations, the Sturmian expansion method, and the perturbative approach has been constructed, in the nonrelativistic frame. For some limiting cases, the comparison with previous most accurate literature results has been made.

Low energy electron-impact ionization of hydrogen atom for coplanar equal-energy-sharing kinematics in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2016-12-01

Low energy electron-impact ionization of hydrogen atom in Debye plasmas has been investigated by employing the exterior complex scaling method. The interactions between the charged particles in the plasma have been represented by Debye-Hückel potentials. Triple differential cross sections (TDCS) in the coplanar equal-energy-sharing geometry at an incident energy of 15.6 eV for different screening lengths are reported. As the screening strength increases, TDCS change significantly. The evolutions of dominant typical peak structures of the TDCS are studied in detail for different screening lengths and for different coplanar equal-energy-sharing geometries.

The Diagnostics of the External Plasma for the Plasma Rocket

NASA Technical Reports Server (NTRS)

Karr, Gerald R.

1997-01-01

Three regions of plasma temperature/energy are being investigated to understand fully the behavior of the plasma created by the propulsion device and the operation of the RPA. Each type of plasma has a RPA associated with it; i.e. a thermal RPA, a collimated RPA, and a high temperature RPA. Through the process of developing the thermal and collimated RPAs, the proper knowledge and experience has been gained to not only design a high temperature RPA for the plasma rocket, but to understand its operation, results, and uncertainty. After completing a literature search for, reading published papers on, and discussing the operation of the RPA with electric propulsion researchers, I applied the knowledge gained to the development of a RPA for thermal plasma. A design of a thermal RPA was made which compensates for a large Debye length and low ionized plasma. From this design a thermal RPA was constructed. It consists of an outer stainless steel casing, a phenolic insulator (outgases slightly), and stainless steel mesh for the voltage screens. From the experience and knowledge gained in the development of the thermal RPA, a RPA for collimated plasma was developed. A collimated RPA has been designed and constructed. It compensate for a smaller Debye length and much higher ionization than that existing in the thermal plasma. It is 17% of the size of the thermal RPA. A stainless steel casing shields the detector from impinging electrons and ions. An insulating material, epoxy resin, was utilized which has a negligible outgassing. This material can be molded in styrofoam and machined quite nicely. It is capable of withstanding moderately high temperatures. Attached to this resin insulator are inconel screens attached by silver plated copper wire to a voltage supply. All the work on the RPAs and thermal ion source, I performed in the University of Alabama in Huntsville's (UAH) engineering machine shop.

Optical Simulation of Debye-Scherrer Crystal Diffraction

ERIC Educational Resources Information Center

Logiurato, F.; Gratton, L. M.; Oss, S.

2008-01-01

In this paper we describe and discuss simple, inexpensive optical experiments used to simulate x-ray and electron diffraction according to the Debye-Scherrer theory. The experiment can be used to address, at the high school level, important subjects related to fundamental quantum and solid-state physics.

Paramagnetic Europium Salen Complex and Sickle-Cell Anemia

NASA Astrophysics Data System (ADS)

Wynter, Clive I.; Ryan, D. H.; May, Leopold; Oliver, F. W.; Brown, Eugene; Hoffman, Eugene J.; Bernstein, David

2005-04-01

A new europium salen complex, Eu(salen)2NH4, was synthesized, and its composition was confirmed by chemical analysis and infrared spectroscopy. Further characterization was carried out by 151 Eu Mössbauer spectroscopy and magnetic susceptibility measurements. Mössbauer spectroscopic measurements were made at varying temperatures between 9 K and room temperature and a value of Debye temperature of 133 ±5 K was computed. Both Mössbauer and magnetic susceptibility measurements confirmed the paramagnetic behavior of this complex and the trivalent state of the europium ion. In view of the fact that the "odd" paramagnetic molecule NO has been shown to reverse sickling of red blood cells in sickle cell anemia, the interaction between the paramagnetic europium salen complex and sickle cells was examined after incubation with this europium complex and shown to have similar effects.

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

Herojit Singh, L.; Govindaraj, R., E-mail: govind@igcar.gov.in; Rajagopalan, S.

Mössbauer spectroscopic studies have been carried out at different temperatures across ferromagnetic to paramagnetic transition in Ni{sub 50}Fe{sub 35}Co{sub 15} and the evolution of hyperfine parameters such as centre shift and magnetic hyperfine fields with temperature has been studied. Mössbauer spectrum obtained at 300 K in Ni{sub 50}Fe{sub 35}Co{sub 15} exhibiting fcc crystal structure is a six line pattern with the mean value of the hyperfine field close to 33 Tesla. Ferromagnetic to paramagnetic transition has been observed to occur in this system around 895 K matching with that of magnetization results. Debye temperature of this nickel rich alloy ismore » deduced to be around 470 K matching with that of Ni. Effect of prolonged annealing at 750 K on the magnetic property is also investigated with respect to the thermal stability of the alloy.« less

Dielectric Relaxation of CaCu3Ti4O12 synthesized from a pyrolysis method

NASA Astrophysics Data System (ADS)

Liu, Jianjun; Mei, W. N.; Smith, R. W.; Hardy, J. R.

2006-03-01

Giant dielectric constant material CaCu3Ti4O12 has been synthesized by using a pyrolysis method. A stable solution was made by dissolving calcium nitrate, copper nitrate, and titanium isopropoxide in 2-methoxyethanol; the solution was then heated at 500 and 700 ^oC for 2 hours to obtain a pure phase of CaCu3Ti4O12. The frequency and temperature dependences of dielectric permittivity were examined in the ranges of 10-1˜10^6 Hz and -150˜200 ^oC. We found that the dielectric properties of the sample were the same as those made from solid state reaction. Specifically, there is a Debye-like relaxation at low temperature and its giant dielectric constant about 11000 is independent of the temperature and frequency over a wide range.

Debye potentials for heterogeneous media

NASA Astrophysics Data System (ADS)

Panamarev, N. S.; Donchenko, V. A.; Zemlyanov, Al. A.; Samokhvalov, I. V.; Apeksimov, D. V.; Panamaryova, A. N.; Trifonova, A. V.

2017-11-01

The paper presents the results of the Helmholtz equation solution by the method of perturbation theory in the spherical coordinate system for the Debye potentials for weakly heterogeneous media based on metal nanoparticles and the dielectric matrix. In that case, the dielectric function of a composite changes in space in the radial direction.

A statistical model of a metallic inclusion in semiconducting media

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

Shikin, V. B., E-mail: shikin@issp.ac.ru

The properties of an isolated multicharged atom embedded into a semiconducting medium are discussed. The analysis generalizes the results of the known Thomas–Fermi theory for a multicharged (Z ≫ 1) atom in vacuum when it is immersed into an electron–hole gas of finite temperature. The Thomas–Fermi–Debye (TFD) atom problem is directly related to the properties of donors in low-doped semiconductors and is alternative in its conclusions to the ideal scenario of dissociation of donors. In the existing ideal statistics, an individual donor under infinitely low doping is completely ionized (a charged center does not hold its neutralizing counter-ions). A Thomas–Fermi–Debyemore » atom (briefly, a TFD donor) remains a neutral formation that holds its screening “coat” even for infinitely low doping level, i.e., in the region of n{sub d}λ{sub 0}{sup 3} ≪ 1, where n{sub d} is the concentration of the doping impurity and λ{sub 0} is the Debye length with the parameters of intrinsic semiconductor. Various observed consequences in the behavior of a TFD donor are discussed that allow one to judge the reality of the implications of the TFD donor model.« less

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

Raj, C. Justin, E-mail: cjustinraj@gmail.com; Paramesh, G.; Prakash, B. Shri

Highlights: • Mg doped zinc oxide ceramics were fabricated by co-precipitation/solid state reaction. • MZO ceramics shown a Debye type and colossal dielectric response. • Physical absorption of atmospheric water vapor contributes these high permittivity. • The fabricated ceramic shows Maxwell–Wagner type of relaxation. - Abstract: Zn{sub 1−x}Mg{sub x}O ( ≤ x ≤ 0.1) ceramics were fabricated by conventional solid-state reaction of co-precipitated zinc oxide and magnesium hydroxide nanoparticles. Structural and morphological properties of the fabricated ceramics were studied using X-ray diffraction and scanning electron microscopic analysis. The dielectric measurements of the ceramics were carried out as a function ofmore » frequency and temperature respectively. Interestingly, Mg doped ZnO (MZO) samples exhibited colossal dielectric response (∼1 × 10{sup 4} at 1 kHz) with Debye like relaxation. The detailed dielectric studies and thermal analyses showed that the unusual dielectric response of the samples were originated from the defected grain and grain boundary (GB) conductivity relaxations due to the absorbed atmospheric water vapor (moisture). Impedance spectroscopy was employed to determine the defected grain and GB resistances, capacitances and which supported Maxwell–Wagner type relaxation phenomena.« less

Theoretical study of electronic structure, phase transition, elastic, and thermodynamic properties of ReN

NASA Astrophysics Data System (ADS)

Lei, Hui-Ru; Zhu, Jun; Hao, Yan-Jun; Zhang, Lin; Yu, Bai-Ru; Chen, Long-Qing; Zou, Yang-Chun

2015-02-01

Phase transition of rhenium mononitride (ReN) in NaCl, CsCl, zincblende (ZB), NbO, wurtzite (WZ), NiAs, WC, PtS, Pmn21 and Cmc21 structures have been studied by using the projector augmented wave method. It is found that NbO-type structure is the most stable. This conclusion is consistent with the report of Wang et al., while contrary to the results of Zhao et al., Chen et al., Asvini et al., and Hlynsson et al. The phase transition from NbO-type to NiAs-type occurs at ca. 52.8 GPa, which is also in good agreement with that of Wang et al. The elastic constants of NbO- and NiAs-type ReN under high pressure are calculated and found to be increased with the increasing pressures. At the same time, the ductile-brittle behavior is evaluated by Pugh's criteria. Also, we have predicted the density of states and Vickers hardness for NbO and NiAs types of ReN. Finally, the Debye temperature ΘD, thermal expansion α and heat capacity CV for NbO-type structure at high pressures are also derived through the quasi-harmonic Debye model.

Transport regimes spanning magnetization-coupling phase space

NASA Astrophysics Data System (ADS)

Baalrud, Scott D.; Daligault, Jérôme

2017-10-01

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Germanium multiphase equation of state

DOE PAGES

Crockett, Scott D.; Lorenzi-Venneri, Giulia De; Kress, Joel D.; ...

2014-05-07

A new SESAME multiphase germanium equation of state (EOS) has been developed using the best available experimental data and density functional theory (DFT) calculations. The equilibrium EOS includes the Ge I (diamond), the Ge II (β-Sn) and the liquid phases. The foundation of the EOS is based on density functional theory calculations which are used to determine the cold curve and the Debye temperature. Results are compared to Hugoniot data through the solid-solid and solid-liquid transitions. We propose some experiments to better understand the dynamics of this element

Complex Refractive Index of Ice Fog at a Radio Wavelength of 3 mm

DTIC Science & Technology

1974-10-01

particles on mirror surface 55 41. Liberally dusting mirror with 3-// polystyrene dust produces almost no effect 56 —" -.-.—-- ■ .■..^„^-^aa...spheres, as Debye (1929) did in his original theory. The rotation of these spheres in a viscous medium is opposed by forces related by Stoke’s law to...given by a relation of the form ,_ C „D/kT E/RT Z 0 where R k ■ M.C \\s only slightly temperature dependent, and n/w is the average time required by

Heat capacity and transport measurements in sputtered niobium-zirconium multilayers

NASA Astrophysics Data System (ADS)

Broussard, P. R.; Mael, D.

1989-08-01

We have studied the electrical resistivity and heat capacity for multilayers of niobium and zirconium prepared by magnetron sputtering for values of the bilayer period Λ varying from 4 to 950 Å. We find a transition in the thermal part of the resistivity that correlates with the coherent-to-incoherent transition seen in earlier work. The heat capacity data for the normal state show anomalous behavior for both the electronic coefficient γ and the Debye temperature. We also study the variation in Tc and the jump in the specific heat.

Analysis of magneto-electronic, thermodynamic and thermoelectric properties of ferromagnetic CoFeCrAl alloy

NASA Astrophysics Data System (ADS)

Mohiuddin Bhat, Tahir; Gupta, Dinesh C.

2017-11-01

The structural stability, electronic, mechanical, thermodynamic and thermoelectric properties of CoFeCrAl have been investigated by modified Beck-Johnson (mBJ) exchange potential. From the optimized calculations, the indirect band gap of 0.65 eV in spin-down was found, which is enhanced than the previously reported data. The material offers the magnetic moment of 2µ B and displays brittle nature with mixed chemical bonding. The thermoelectric properties of the compound in the temperature range 50-550 K have been revealed. Seebeck coefficient at room temperature is  -46 µV K-1 which increases with temperature. At 550 K, the figure-of-merit for n-type compound maximizes up to ~0.41 suggesting a potential thermoelectric material at high temperatures. Meanwhile, quasi-harmonic Debye model was also used to investigate the effect of pressure and temperature on the thermal expansion, Grüneisen parameter and unit cell volume.

A revisit to the temperature dependence of electrical resistivity of α - Titanium at low temperatures

NASA Astrophysics Data System (ADS)

Sharath Chandra, L. S.; Mondal, R.; Thamizhavel, A.; Dhar, S. K.; Roy, S. B.

2017-09-01

The temperature dependence of resistivity ρ(T) of a polycrystalline sample and a single crystal sample (current along the [0001] direction) of α - Titanium (Ti) at low temperatures is revisited to understand the electrical charge transport phenomena in this hexagonal closed pack metal. We show that the ρ(T) in single crystal Ti can be explained by considering the scattering of electrons due to electron-phonon, electron-electron, inter-band s-d and electron-impurity interactions, whereas the ρ(T) of polycrystalline Ti could not be explained by these interactions alone. We observed that the effects of the anisotropy of the hexagonal structure on the electronic band structure and the phonon dispersion need to be taken into account to explain ρ(T) of polycrystalline Ti. Two Debye temperatures corresponding to two different directions for the electron-phonon interactions and inter-band s-d scattering are needed to account the observed ρ(T) in polycrystalline Ti.

57Fe Mössbauer study of Lu 2Fe 3Si 5 iron silicide superconductor

DOE PAGES

Ma, Xiaoming; Ran, Sheng; Pang, Hua; ...

2015-03-28

With the advent of Fe–As based superconductivity it has become important to study how superconductivity manifests itself in details of 57Fe Mössbauer spectroscopy of conventional, Fe-bearing superconductors. The iron-based superconductor Lu 2Fe 3Si 5 has been studied by 57Fe Mössbauer spectroscopy over the temperature range from 4.4 K to room temperature with particular attention to the region close to the superconducting transition temperature (T c=6.1 K). Consistent with the two crystallographic sites for Fe in this structure, the observed spectra appear to have a pattern consisting of two doublets over the whole temperature range. Furthermore, the value of Debye temperaturemore » was estimated from temperature dependence of the isomer shift and the total spectral area and compared with the specific heat capacity data. Neither abnormal behavior of the hyperfine parameters at or near T c, nor phonon softening were observed.« less

Temperature dependence of pre-edge features in Ti K-edge XANES spectra for ATiO₃ (A = Ca and Sr), A₂TiO₄ (A = Mg and Fe), TiO₂ rutile and TiO₂ anatase.

PubMed

Hiratoko, Tatsuya; Yoshiasa, Akira; Nakatani, Tomotaka; Okube, Maki; Nakatsuka, Akihiko; Sugiyama, Kazumasa

2013-07-01

XANES (X-ray absorption near-edge structure) spectra of the Ti K-edges of ATiO3 (A = Ca and Sr), A2TiO4 (A = Mg and Fe), TiO2 rutile and TiO2 anatase were measured in the temperature range 20-900 K. Ti atoms for all samples were located in TiO6 octahedral sites. The absorption intensity invariant point (AIIP) was found to be between the pre-edge and post-edge. After the AIIP, amplitudes damped due to Debye-Waller factor effects with temperature. Amplitudes in the pre-edge region increased with temperature normally by thermal vibration. Use of the AIIP peak intensity as a standard point enables a quantitative comparison of the intensity of the pre-edge peaks in various titanium compounds over a wide temperature range.

Impurity-defect complexes in non-implanted aluminum

NASA Astrophysics Data System (ADS)

Pedersen, F. T.; Grann, H.; Weyer, G.

1986-02-01

The formation of impurity-defect complexes in ion-implanted aluminum has been studied in the temperature interval 100 400K. Radioactive119In isotopes have been implanted. Mössbauer spectra have been measured for the 24 keV γ-radiation emitted after the decay to119Sn. The spectra could be analysed satisfactorily with two lines, one of which is known to be due to substitutional Sn. A second line, which has a higher isomer shift and lower Debye temperature, is tentatively assigned to vacancy-associated Sn, formed by trapping of thermally mobile (multi-)vacancies. Comparison to similar DPAC experiments suggests that cubic Sn-V4 complexes are formed. Some indication (˜15%) for an athermal formation of impurity defects below 175K is obtained.

Floating potential in electronegative plasmas for non-zero ion temperatures

NASA Astrophysics Data System (ADS)

Regodón, Guillermo Fernando; Fernández Palop, José Ignacio; Tejero-del-Caz, Antonio; Díaz-Cabrera, Juan Manuel; Carmona-Cabezas, Rafael; Ballesteros, Jerónimo

2018-02-01

The floating potential of a Langmuir probe immersed in an electronegative plasma is studied theoretically under the assumption of radial positive ion fluid movement for non-zero positive ion temperature: both cylindrical and spherical geometries are studied. The model is solvable exactly. The special characteristics of the electronegative pre-sheath are found and the influence of the stratified electronegative pre-sheath is shown to be very small in practical applications. It is suggested that the use of the floating potential in the measurement of negative ions population density is convenient, in view of the numerical results obtained. The differences between the two radial geometries, which become very important for small probe radii of the order of magnitude of the Debye length, are studied.

The structural properties of barium cobalt hexaferrite powder prepared by a simple heat treatment method

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

Chauhan, Chetna, E-mail: chetna.chauhan@nirmauni.ac.in; Jotania, Rajshree, E-mail: rbjotania@gmail.com

2016-05-06

The W-type barium hexaferrite was prepared using a simple heat treatment method. The precursor was calcinated at 650°C for 3 hours and then slowly cooled to room temperature in order to obtain barium cobalt hexaferrite powder. The prepared powder was characterised by different experimental techniques like XRD, FTIR and SEM. The X-ray diffractogram of the sample shows W-and M phases. The particle size calculated by Debye Scherrer formula. The FTIR spectra of the sample was taken at room temperature by using KBr pallet method which confirms the formation of hexaferrite phase. The morphological study on the hexaferrite powder was carriedmore » out by SEM analysis.« less

Static quark-antiquark potential in the quark-gluon plasma from lattice QCD.

PubMed

Burnier, Yannis; Kaczmarek, Olaf; Rothkopf, Alexander

2015-02-27

We present a state-of-the-art determination of the complex valued static quark-antiquark potential at phenomenologically relevant temperatures around the deconfinement phase transition. Its values are obtained from nonperturbative lattice QCD simulations using spectral functions extracted via a novel Bayesian inference prescription. We find that the real part, both in a gluonic medium, as well as in realistic QCD with light u, d, and s quarks, lies close to the color singlet free energies in Coulomb gauge and shows Debye screening above the (pseudo)critical temperature T_{c}. The imaginary part is estimated in the gluonic medium, where we find that it is of the same order of magnitude as in hard-thermal loop resummed perturbation theory in the deconfined phase.

Effect of molecular structure on the hydration of structurally related antidepressant drugs

NASA Astrophysics Data System (ADS)

Cheema, M. A.; Taboada, P.; Barbosa, S.; Siddiq, M.; Mosquera, V.

Apparent molal volumes and adiabatic compressibilities of aqueous solutions of the amphiphilic cationic antidepressant drugs butriptyline and doxepin hydrochlorides have been determined from density and ultrasound velocity measurements in the temperature range 20-50°C. Critical concentrations for aggregation of these drugs were obtained from ultrasound velocity measurements. Negative deviations from the Debye-Hückel limiting law of the apparent molal volume were obtained from both drugs in all temperature ranges, except for doxepin at 50°C, which provides evidence of no pre-association at concentrations below the critical concentration. Apparent molal adiabatic compressibilities of the aggregates formed by these drugs were typical of those corresponding for an aggregate formed by a stacking process.

Heterogeneous to homogeneous melting transition visualized with ultrafast electron diffraction

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

None

The ultrafast laser excitation of matters leads to non-equilibrium states with complex solid-liquid phase transition dynamics. We used electron diffraction at mega-electronvolt energies to visualize the ultrafast melting of gold on the atomic scale length. For energy densities approaching the irreversible melting regime, we first observed heterogeneous melting on time scales of 100 ps to 1000 ps, transitioning to homogeneous melting that occurs catastrophically within 10-20 ps at higher energy densities. We showed evidence for the heterogeneous coexistence of solid and liquid. We determined the ion and electron temperature evolution and found superheated conditions. Our results constrain the electron-ion couplingmore » rate, determine the Debye temperature and reveal the melting sensitivity to nucleation seeds.« less

A molecular Debye-Hückel approach to the reorganization energy of electron transfer reactions in an electric cell

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

Xiao, Tiejun; Department of Chemistry, Iowa State University, Ames, Iowa 50011; Song, Xueyu

2014-10-07

Electron transfer near an electrode immersed in ionic fluids is studied using the linear response approximation, namely, mean value of the vertical energy gap can be used to evaluate the reorganization energy, and hence any linear response model that can treat Coulomb interactions successfully can be used for the reorganization energy calculation. Specifically, a molecular Debye-Hückel theory is used to calculate the reorganization energy of electron transfer reactions in an electric cell. Applications to electron transfer near an electrode in molten salts show that the reorganization energies from our molecular Debye-Hückel theory agree well with the results from MD simulations.

Quantum Shielding Effects on the Eikonal Collision Cross Section in Strongly Coupled Two-temperature Plasmas

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-05-01

The influence of nonisothermal and quantum shielding on the electron-ion collision process is investigated in strongly coupled two-temperature plasmas. The eikonal method is employed to obtain the eikonal scattering phase shift and eikonal cross section as functions of the impact parameter, collision energy, electron temperature, ion temperature, Debye length, and de Broglie wavelength. The results show that the quantum effect suppresses the eikonal scattering phase shift for the electron-ion collision in two-temperature dense plasmas. It is also found that the differential eikonal cross section decreases for small impact parameters. However, it increases for large impact parameters with increasing de Broglie wavelength. It is also found that the maximum position of the differential eikonal cross section is receded from the collision center with an increase in the nonisothermal character of the plasma. In addition, it is found that the total eikonal cross sections in isothermal plasmas are always greater than those in two-temperature plasmas. The variations of the eikonal cross section due to the two-temperature and quantum shielding effects are also discussed.

Dielectric behavior and AC conductivity of Cr doped α-Mn2O3

NASA Astrophysics Data System (ADS)

Chandra, Mohit; Yadav, Satish; Singh, K.

2018-05-01

The complex dielectric behavior of polycrystalline α-Mn2-xCrxO3 (x = 0.10) has been investigated isothermally at wide frequency range (4Hz-1 MHz) at different temperatures (300-390K). The dielectric spectroscopy results have been discussed in different formulism like dielectric constant, impedance and ac conductivity. The frequency dependent dielectric loss (tanδ) exhibit a clear relaxation behavior in the studied temperature range. The relaxation frequency increases with increasing temperature. These results are fitted using Arrhenius equation which suggest thermally activated process and the activation energy is 0.173±0.0024 eV. The normalized tanδ curves at different temperatures merge as a single master curve which indicate that the relaxation process follow the similar relaxation dynamics in the studied temperature range. Further, the dielectric relaxation follows non-Debye behavior. The impedance results inference that the grain boundary contribution dominate at lower frequency whereas grain contribution appeared at higher frequencies and exhibit strong temperature dependence. The ac conductivity data shows that the ac conductivity increases with increasing temperature which corroborate the semiconducting nature of the studied sample.

Numerical analysis of finite Debye-length effects in induced-charge electro-osmosis.

PubMed

Gregersen, Misha Marie; Andersen, Mathias Baekbo; Soni, Gaurav; Meinhart, Carl; Bruus, Henrik

2009-06-01

For a microchamber filled with a binary electrolyte and containing a flat unbiased center electrode at one wall, we employ three numerical models to study the strength of the resulting induced-charge electro-osmotic (ICEO) flow rolls: (i) a full nonlinear continuum model resolving the double layer, (ii) a linear slip-velocity model not resolving the double layer and without tangential charge transport inside this layer, and (iii) a nonlinear slip-velocity model extending the linear model by including the tangential charge transport inside the double layer. We show that, compared to the full model, the slip-velocity models significantly overestimate the ICEO flow. This provides a partial explanation of the quantitative discrepancy between observed and calculated ICEO velocities reported in the literature. The discrepancy increases significantly for increasing Debye length relative to the electrode size, i.e., for nanofluidic systems. However, even for electrode dimensions in the micrometer range, the discrepancies in velocity due to the finite Debye length can be more than 10% for an electrode of zero height and more than 100% for electrode heights comparable to the Debye length.

Dark-field transmission electron microscopy and the Debye-Waller factor of graphene

PubMed Central

Hubbard, William A.; White, E. R.; Dawson, Ben; Lodge, M. S.; Ishigami, Masa; Regan, B. C.

2014-01-01

Graphene's structure bears on both the material's electronic properties and fundamental questions about long range order in two-dimensional crystals. We present an analytic calculation of selected area electron diffraction from multi-layer graphene and compare it with data from samples prepared by chemical vapor deposition and mechanical exfoliation. A single layer scatters only 0.5% of the incident electrons, so this kinematical calculation can be considered reliable for five or fewer layers. Dark-field transmission electron micrographs of multi-layer graphene illustrate how knowledge of the diffraction peak intensities can be applied for rapid mapping of thickness, stacking, and grain boundaries. The diffraction peak intensities also depend on the mean-square displacement of atoms from their ideal lattice locations, which is parameterized by a Debye-Waller factor. We measure the Debye-Waller factor of a suspended monolayer of exfoliated graphene and find a result consistent with an estimate based on the Debye model. For laboratory-scale graphene samples, finite size effects are sufficient to stabilize the graphene lattice against melting, indicating that ripples in the third dimension are not necessary. PMID:25242882

Dark-field transmission electron microscopy and the Debye-Waller factor of graphene.

PubMed

Shevitski, Brian; Mecklenburg, Matthew; Hubbard, William A; White, E R; Dawson, Ben; Lodge, M S; Ishigami, Masa; Regan, B C

2013-01-15

Graphene's structure bears on both the material's electronic properties and fundamental questions about long range order in two-dimensional crystals. We present an analytic calculation of selected area electron diffraction from multi-layer graphene and compare it with data from samples prepared by chemical vapor deposition and mechanical exfoliation. A single layer scatters only 0.5% of the incident electrons, so this kinematical calculation can be considered reliable for five or fewer layers. Dark-field transmission electron micrographs of multi-layer graphene illustrate how knowledge of the diffraction peak intensities can be applied for rapid mapping of thickness, stacking, and grain boundaries. The diffraction peak intensities also depend on the mean-square displacement of atoms from their ideal lattice locations, which is parameterized by a Debye-Waller factor. We measure the Debye-Waller factor of a suspended monolayer of exfoliated graphene and find a result consistent with an estimate based on the Debye model. For laboratory-scale graphene samples, finite size effects are sufficient to stabilize the graphene lattice against melting, indicating that ripples in the third dimension are not necessary.

Calculation of Debye-Scherrer diffraction patterns from highly stressed polycrystalline materials

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

MacDonald, M. J., E-mail: macdonm@umich.edu; SLAC National Accelerator Laboratory, Menlo Park, California 94025; Vorberger, J.

2016-06-07

Calculations of Debye-Scherrer diffraction patterns from polycrystalline materials have typically been done in the limit of small deviatoric stresses. Although these methods are well suited for experiments conducted near hydrostatic conditions, more robust models are required to diagnose the large strain anisotropies present in dynamic compression experiments. A method to predict Debye-Scherrer diffraction patterns for arbitrary strains has been presented in the Voigt (iso-strain) limit [Higginbotham, J. Appl. Phys. 115, 174906 (2014)]. Here, we present a method to calculate Debye-Scherrer diffraction patterns from highly stressed polycrystalline samples in the Reuss (iso-stress) limit. This analysis uses elastic constants to calculate latticemore » strains for all initial crystallite orientations, enabling elastic anisotropy and sample texture effects to be modeled directly. The effects of probing geometry, deviatoric stresses, and sample texture are demonstrated and compared to Voigt limit predictions. An example of shock-compressed polycrystalline diamond is presented to illustrate how this model can be applied and demonstrates the importance of including material strength when interpreting diffraction in dynamic compression experiments.« less

Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions

NASA Astrophysics Data System (ADS)

Pandey, Mukesh Kumar; Lin, Yen-Chang; Ho, Yew Kam

2017-02-01

The effects of weakly coupled or classical and dense quantum plasmas environment on charge exchange and ionization processes in Na+ + Rb(5s) atom collision at keV energy range have been investigated using classical trajectory Monte Carlo (CTMC) method. The interaction of three charged particles are described by the Debye-Hückel screen potential for weakly coupled plasma, whereas exponential cosine-screened Coulomb potential have been used for dense quantum plasma environment and the effects of both conditions on the cross sections are compared. It is found that screening effects on cross sections in high Debye length condition is quite small in both plasma environments. However, enhanced screening effects on cross sections are observed in dense quantum plasmas for low Debye length condition, which becomes more effective while decreasing the Debye length. Also, we have found that our calculated results for plasma-free case are comparable with the available theoretical results. These results are analyzed in light of available theoretical data with the choice of model potentials.

Low temperature magneto-dielectric measurements on BiFeO{sub 3} lightly substituted by cobalt

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

Ray, J.; Biswal, A. K.; Vishwakarma, P. N., E-mail: prakashn@nitrkl.ac.in, E-mail: pnviisc@gmail.com

2015-04-07

Dielectric and magnetodielectric measurements are done on BiFe{sub 1−x}Co{sub x}O{sub 3}: x = 0, 0.01, and 0.02 in the temperature range 70–300 K and up to magnetic field 1.3 T. The dielectric data are well described by Haverliak–Negami expression plus an additional term for the Maxwell Wagner (MW) type relaxations, whose contribution is dominant near room temperature. The parameters obtained from the fitting of data using the above mentioned expression, suggest slowing down of relaxation and approach towards ideal Debye type relaxations, as the temperature is lowered. The dielectric relaxations obey polaronic variable range hopping model with distinct activation energies (E{sub a}) in themore » extrinsic (6.67T{sup 3/4 }meV) and intrinsic (2.88T{sup 3/4 }meV) regions for the parent sample (x = 0), and thus a distinct transition from extrinsic to intrinsic behavior is seen at 215 K while lowering the temperature. This distinct transition is missing for Co substituted samples probably due to the extrinsic region values of E{sub a} (3.42T{sup 3/4 }meV and 2.42T{sup 3/4 }meV for x = 0.01 and 0.02, respectively) comparable to that of the intrinsic region (see x = 0). The magnetodielectric measurement shows positive magnetodielectricity (MD) in the intrinsic region (T < 215 K for x = 0) and negative MD in the extrinsic region (T > 215 K for x = 0). The extrinsic region is found to be dominated by MW and magnetoresistance effects, whereas MD in intrinsic regions is due to the spin reorientation transitions. The Co substitution is found to increase the extrinsic and non-Debye contributions to dielectricity, which becomes so large that no spin reorientation transitions are seen in x = 0.02 sample. The pyroelectric active region in x = 0 is found to be dominated by the diffusive behavior having contribution of the form ω{sup −0.5}.« less

Effective Debye length in closed nanoscopic systems: a competition between two length scales.

PubMed

Tessier, Frédéric; Slater, Gary W

2006-02-01

The Poisson-Boltzmann equation (PBE) is widely employed in fields where the thermal motion of free ions is relevant, in particular in situations involving electrolytes in the vicinity of charged surfaces. The applications of this non-linear differential equation usually concern open systems (in osmotic equilibrium with an electrolyte reservoir, a semi-grand canonical ensemble), while solutions for closed systems (where the number of ions is fixed, a canonical ensemble) are either not appropriately distinguished from the former or are dismissed as a numerical calculation exercise. We consider herein the PBE for a confined, symmetric, univalent electrolyte and quantify how, in addition to the Debye length, its solution also depends on a second length scale, which embodies the contribution of ions by the surface (which may be significant in high surface-to-volume ratio micro- or nanofluidic capillaries). We thus establish that there are four distinct regimes for such systems, corresponding to the limits of the two parameters. We also show how the PBE in this case can be formulated in a familiar way by simply replacing the traditional Debye length by an effective Debye length, the value of which is obtained numerically from conservation conditions. But we also show that a simple expression for the value of the effective Debye length, obtained within a crude approximation, remains accurate even as the system size is reduced to nanoscopic dimensions, and well beyond the validity range typically associated with the solution of the PBE.

A new insight on the dynamics of sodium dodecyl sulfate aqueous micellar solutions by dielectric spectroscopy.

PubMed

Lanzi, Leandro; Carlà, Marcello; Lanzi, Leonardo; Gambi, Cecilia M C

2009-02-01

Aqueous sodium dodecyl sulfate micellar solutions were investigated by a recently developed double-differential dielectric spectroscopy technique in the frequency range 100 MHz-3 GHz at 22 degrees C, in the surfactant concentration range 29.8-524 mM, explored for the first time above 104 mM. The micellar contribution to dielectric spectra was analyzed according to three models containing, respectively, a single Debye relaxation, a Cole-Cole relaxation and a double Debye relaxation. The single Debye model is not accurate enough. Both Cole-Cole and double Debye models fit well the experimental dielectric spectra. With the double Debye model, two characteristic relaxation times were identified: the slower one, in the range 400-900 ps, is due to the motion of counterions bound to the micellar surface (lateral motion); the faster one, in the range 100-130 ps, is due to interfacial bound water. Time constants and amplitudes of both processes are in fair agreement with Grosse's theoretical model, except at the largest concentration values, where interactions between micelles increase. For each sample, the volume fraction of bulk water and the effect of bound water as well as the conductivity in the low frequency limit were computed. The bound water increases as the surfactant concentration increases, in quantitative agreement with the micellar properties. The number of water molecules per surfactant molecule was also computed. The conductivity values are in agreement with Kallay's model over the whole surfactant concentration range.

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

Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru; Khusnutdinoff, R. M., E-mail: khrm@mail.ru; Novikov, A. G.

The features of the microscopic structure, as well as one-particle and collective dynamics of liquid gallium in the temperature range from T = 313 to 1273 K, are studied on the p = 1.0 atm isobar. Detailed analysis of the data on diffraction of neutrons and X-rays, as well as the results of atomic dynamics simulation, lead to some conclusions about the structure. In particular, for preset conditions, gallium is in the equilibrium liquid phase showing no features of any stable local crystalline clusters. The pronounced asymmetry of the principle peak of the static structure factor and the characteristic “shoulder”more » in its right-hand part appearing at temperatures close to the melting point, which are clearly observed in the diffraction data, are due to the fact that the arrangement of the nearest neighbors of an arbitrary atom in the system is estimated statistically from the range of correlation length values and not by a single value as in the case of simple liquids. Compactly located dimers with a very short bond make a significant contribution to the statistics of nearest neighbors. The temperature dependence of the self-diffusion coefficient calculated from atomic dynamics simulation agrees well with the results obtained from experimental spectra of the incoherent scattering function. Interpolation of the temperature dependence of the self-diffusion coefficient on a logarithmic scale reveals two linear regions with a transition temperature of about 600 K. The spectra of the dynamic structure factor and spectral densities of the local current calculated by simulating the atomic dynamics indicate the existence of acoustic vibrations with longitudinal and transverse polarizations in liquid gallium, which is confirmed by experimental data on inelastic scattering of neutrons and X-rays. It is found that the vibrational density of states is completely reproduced by the generalized Debye model, which makes it possible to decompose the total vibrational motion into individual contributions associated with the formation of acoustic waves with longitudinal and transverse polarizations. Comparison of the heights of the low-frequency component and of the high-frequency peak in the spectral density of vibrational states also indicates a temperature of T ≈ 600 K, at which the diffusion type of one-particle dynamics changes to the vibrational type upon a decrease in temperature. It is demonstrated that the modified Einstein–Stokes relation can be derived using the generalized Debye model.« less

Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

NASA Astrophysics Data System (ADS)

Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

2018-05-01

Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

Studies on Electrical and Magnetic Properties of Mg-Substituted Nickel Ferrites

NASA Astrophysics Data System (ADS)

Chavan, Pradeep; Naik, L. R.; Belavi, P. B.; Chavan, Geeta; Ramesha, C. K.; Kotnala, R. K.

2017-01-01

The semiconducting polycrystalline ferrite materials with the general formula Ni1- x Mg x Fe2O4 were synthesized by using the solid state reaction method. X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectrographs, and atomic force microscopy techniques were utilized to study the structural parameters. XRD confirms the formation of single phase cubic spinel structure of the ferrites. The crystallite sizes of ferrites determined using the Debye-Scherer formula ranges from 0.963 μm to 1.069 μm. The cation distribution of ferrite shows that Mg2+ ions occupy a tetrahedral site ( A-site) and the Ni2+ ion occupy an octahedral site ( B-site) whereas Fe3+ ions occupies an octahedral as well as a tetrahedral site. The study of elastic parameters such as the longitudinal modulus, rigidity modulus, Young's modulus, bulk modulus, and Debye temperature were estimated using the FTIR technique. The decrease of direct current (DC) resistivity with increase in temperature indicates the semiconducting nature of ferrites. The dielectric constant as well as loss tangent decreases with increase in frequency, and at still higher frequencies, they are almost constant. This shows usual dielectric dispersion behavior attributed to the Maxwell-Wagner type of interfacial polarization and is in accordance with Koop's phenomenological theory. The linear increase of alternating current conductivity with increase of frequency shows the small polaron hopping type of conduction mechanism in all the ferrites. The magnetic properties such as saturation magnetization ( M s ), magnetic moment, coercivity, remnant magnetization ( M r ), and the ratio of M r /M s was estimated using the M-H loop.

Debye screening and a Thomas - Fermi model of a dyonic atom in a two potential theory of electromagnetism

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

Wolf, C.

1993-02-01

We study the screening of a central Abelian dyon by a surrounding dyon cloud in a two potential theory of electromagnetism. A generalized formula for the Debye screening length is obtained and a Thomas - Fermi Model for a charged cloud surrounding a central Dyonic Core is studied. 20 refs.

Low-temperature specific heat of single-crystal Bi2CaSr2Cu2O8 and Tl2Ca2Ba2Cu3O10

NASA Astrophysics Data System (ADS)

Urbach, J. S.; Mitzi, D. B.; Kapitulnik, A.; Wei, J. Y. T.; Morris, D. E.

1989-06-01

We report specific-heat measurements from 2 to 15 K on single crystals of Bi2CaSr2Cu2O8 and Tl2Ca2Ba2Cu3O10 We find low-temperature deviations from the Debye law that can be attributed to spin-glass behavior of a small concentration of isolated impurity copper moments. At higher temperatures, we observe contributions to the specific heat that can be attributed to a soft-phonon mode, possibly associated with the superstructure in the Bi-O and Tl-O layers. From our single-crystal data, we conclude that the thallium- and bismuth-based copper oxide superconductors show no measurable linear term in the specific heat [γ(0)<=1 mJ/mole K2].

Secondary and primary relaxations in hyperbranched polyglycerol: a comparative study in the frequency and time domains.

PubMed

Garcia-Bernabé, Abel; Dominguez-Espinosa, Gustavo; Diaz-Calleja, Ricardo; Riande, Evaristo; Haag, Rainer

2007-09-28

The non-Debye relaxation behavior of hyperbranched polyglycerol was investigated by broadband dielectric spectroscopy. A thorough study of the relaxations was carried out paying special attention to truncation effects on deconvolutions of overlapping processes. Hyperbranched polyglycerol exhibits two relaxations in the glassy state named in increasing order of frequency beta and gamma processes. The study of the evolution of these two fast processes with temperature in the time retardation spectra shows that the beta absorption is swallowed by the alpha in the glass-liquid transition, the gamma absorption being the only relaxation that remains operative in the liquid state. In heating, a temperature is reached at which the alpha absorption vanishes appearing the alphagamma relaxation. Two characteristics of alpha absorptions, decrease of the dielectric strength with increasing temperature and rather high activation energy, are displayed by the alphagamma process. Williams' ansatz seems to hold for these topologically complex macromolecules.

Segregation of mass at the periphery of N -isopropylacrylamide-co-acrylic-acid microgels at high temperatures

DOE PAGES

Hyatt, John S.; Do, Changwoo; Hu, Xiaobo; ...

2015-09-29

Here, we investigate poly(N-isopropylacrylamide) (pNIPAM) microgels randomly copolymerized with large mol % of protonated acrylic acid (AAc), finding that above the lower critical solution temperature the presence of the acid strongly disrupts pNIPAM's collapse, leading to unexpected new behavior at high temperatures. We see a dramatic increase in the ratio between the radius of gyration and the hydrodynamic radius above the theoretical value for homogeneous spheres, and a corresponding increase of the network length scale, which we attribute to the presence of a heterogeneous polymer distribution that forms due to frustration of pNIPAM's coil-to-globule transition by the AAc. Finally, wemore » analyze this phenomenon using a Debye-Bueche-like scattering contribution as opposed to the Lorentzian term often used, interpreting the results in terms of mass segregation at the particle periphery.« less

Effect of temperature on thermoacoustic properties of olive oil in alcohol mixtures

NASA Astrophysics Data System (ADS)

Shriwas, R. S.; Chimankar, O. P.; Tabhane, P. V.; Dange, S. P.; Tembhurkar, Y. D.

2012-12-01

The ultrasonic studies in liquids are great use in understanding the nature and strength of molecular interactions. Recently ultrasonic is the rapidly growing field research, which has been used in the food industry for both analysis and modification of food products. This paper presents ultrasonic velocity, density, adiabatic compressibility in olive oil with alcohol at different concentration that has been measured in the temperature range from 283.15K to 298.15K. The Moelwyn-Hughes parameter has been utilised to establish some simple relations between the available volumes, Bayer's non- linearity parameter, internal pressure, van der Waal's constant, Debye temperature etc. a relationship among the isobaric, isothermal and isochoric thermo-acoustical parameter have been studied and analyzed in the case olive oil with alcohol mixture. The present treatments had the distinct advantages of the thermo-acoustic parameters in the particular mixture.

The Effect of Sintering Temperature on Linear and Nonlinear Optical Properties of YAG Nanoceramics

NASA Astrophysics Data System (ADS)

Gayvoronsky, V. Ya.; Popov, A. S.; Brodyn, M. S.; Uklein, A. V.; Multian, V. V.; Shul'zhenko, O. O.

Recent improvements in powder synthesis and ceramics sintering made it possible to fabricate high-quality optical materials. The work is devoted to the structural and optical characterization of the ({Y_3}{Al_5}{O_{12}}, YAG) ceramics prepared by high-pressure low-temperature technique. The structural properties of the studied ceramic samples was obtained by X-ray diffraction. The studies of the total and in-line transmittance as well as optical scattering indicatrices were performed in visible and NIR ranges. The scatterer size ˜200 nm was estimated by Rayleigh-Gans-Debye model. It was shown that the studied samples demonstrate high transparency at 1064 nm. The nonlinear optical characterization of the samples was done by the self-action of the picosecond laser pulses at 1064 nm. The measured nonlinear optical response (χ^(3)) ˜ 10^{-11} esu) showed significant dependence on the sintering temperature variation.

Temperature and composition dependence of Mg-based amorphous-alloy structure factors

NASA Astrophysics Data System (ADS)

From, M.; Muir, W. B.

1992-01-01

Measurements of the x-ray total structure factors for amorphous Mg70Zn30, Ca70Mg30, and Mg85.5Cu14.5 at 9, 150, and 300 K have been made. The composition dependence of the room-temperature structure factors of MgxZn1-x have also been measured for values of x=0.65, 0.70, and 0.75. These compositional changes can be accounted for by the increase in average atomic size as the fraction of the larger Mg atoms increases with x. Also the Perkus-Yevick hard-sphere model is sufficient to calculate the change in structure factor with composition if an experimental structure factor is available from which the sphere diameters and packing fraction can be extracted. The temperature dependence of the structure factors is consistent with the observed thermal expansion and a Debye phonon model with Meisel and Cote's approximation for the multiphonon contribution to the structure factor.

Effect of plasma absorption on dust lattice waves in hexagonal dust crystals

NASA Astrophysics Data System (ADS)

Kerong, HE; Hui, CHEN; Sanqiu, LIU

2018-04-01

In the present paper, the effect of plasma absorption on lattice waves in 2D hexagonal dust crystals is investigated. The dispersion relations with the effect of plasma absorption are derived. It is found that the temperature effect (electron-to-ion temperature ratio τ) enhances the frequency of the dust lattice waves, while the spatial effect (dimensionless Debye shielding parameter \\tilde{κ }) weakens the frequency of the dust lattice waves. In addition, the system stabilities under the conditions of plasma absorption are studied. It is found that the temperature effect narrows the range of instability, while the spatial effect extends this range. And the range of instability is calculated, i.e. the system will always in the stable state regardless of the value of \\tilde{κ } when τ > 3.5. However, the system will be unstable when τ = 1 and \\tilde{κ }> 4.1.

A new high pressure and temperature equation of state of fcc cobalt

DOE PAGES

Armentrout, Matthew M.; Kavner, Abby

2015-11-20

The high pressure and temperature equation of state of cobalt metal in the face-centered cubic phase was measured up to 57 GPa and 2400 K using the laser heated diamond anvil cell in conjunction with synchrotron X-ray diffraction. The measured region is bisected by a ferromagnetic to paramagnetic transition across the Curie temperature necessitating use of an equation of state that incorporates a 2nd order phase transition within its formalism. A third order Birch-Murnaghan equation of state with a Mie-Grüneisen-Debye thermal correction and a Hillert-Jarl magnetic correction is employed to describe the data above and below the Curie temperature. Furthermore,more » we find best fit parameters of V 0 = 6.753 (fixed) cm 3/mol, K 0 – 196 (3) GPa, K' – 4.7 (2), γ 0 – 2.00 (11), q – 1.3 (5), and θ 0 – 385 K (fixed).« less

Effect of annealing on the structural and optical properties of TiO2 powder prepared by sol-gel route

NASA Astrophysics Data System (ADS)

Halder, Nilanjan; Misra, Kamakhya Prakash

2016-05-01

Using titanium isopropoxide as the precursor, Titanium dioxide (TiO2) powder was synthesized via sol-gel method, a promising low temperature route for preparing nanosized metal oxide semiconductors with good homogeneity at low cost. The as-prepared nano powder was thermally treated in air at 550, 650, 750, 900 and 1100°C for 1hr after drying at room temperature and used for further characterization. X-ray diffraction measurements showed that the annealing treatment has a strong impact on the crystal phase of TiO2 samples. The crystallite size as calculated from Debye Scherer formula lies in the range 29-69 nm and is found to increase with increase in annealing temperature. Photoluminescence studies exhibit an improvement in the optical efficiency of the samples with post synthesis heat treatment. Annealing at temperature above 900°C results in a degradation of the structural and optical quality of the TiO2 nano powder samples.

Dissociation of 1P states in hot QCD Medium Using Quasi-Particle Model

NASA Astrophysics Data System (ADS)

Nilima, Indrani; Agotiya, Vineet Kumar

2018-03-01

We extend the analysis of a very recent work [1] to study the dissociation phenomenon of 1P states of the charmonium and bottomonium spectra (χc and χb) in a hot QCD medium using Quasi-Particle Model. This study employed a medium modified heavy quark potential which has quite different form in the sense that it has a lomg range Coulombic tail in addition to the Yukawa term even above the deconfinement temperature. Then we study the flavor dependence of their binding energies and explore the nature of dissociation temperatures by employing the Quasi-Particle debye mass for pure gluonic and full QCD case. Interestingly, the dissociation temperatures obtained by employing EoS1 and EoS2 with the Γ criterion, is closer to the upper bound of the dissociation temperatures which are obtained by the dissolution of a given quarkonia state by the mean thermal energy of the quasi-partons in the hot QCD/QGP medium.

Anharmonic, dimensionality and size effects in phonon transport

NASA Astrophysics Data System (ADS)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

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

Hyatt, John S.; Do, Changwoo; Hu, Xiaobo

Here, we investigate poly(N-isopropylacrylamide) (pNIPAM) microgels randomly copolymerized with large mol % of protonated acrylic acid (AAc), finding that above the lower critical solution temperature the presence of the acid strongly disrupts pNIPAM's collapse, leading to unexpected new behavior at high temperatures. We see a dramatic increase in the ratio between the radius of gyration and the hydrodynamic radius above the theoretical value for homogeneous spheres, and a corresponding increase of the network length scale, which we attribute to the presence of a heterogeneous polymer distribution that forms due to frustration of pNIPAM's coil-to-globule transition by the AAc. Finally, wemore » analyze this phenomenon using a Debye-Bueche-like scattering contribution as opposed to the Lorentzian term often used, interpreting the results in terms of mass segregation at the particle periphery.« less

Pressure-induced positive electrical resistivity coefficient in Ni-Nb-Zr-H glassy alloy

NASA Astrophysics Data System (ADS)

Fukuhara, M.; Gangli, C.; Matsubayashi, K.; Uwatoko, Y.

2012-06-01

Measurements under hydrostatic pressure of the electrical resistivity of (Ni0.36Nb0.24Zr0.40)100-xHx (x = 9.8, 11.5, and 14) glassy alloys have been made in the range of 0-8 GPa and 0.5-300 K. The resistivity of the (Ni0.36Nb0.24Zr0.40)86H14 alloy changed its sign from negative to positive under application of 2-8 GPa in the temperature range of 300-22 K, coming from electron-phonon interaction in the cluster structure under pressure, accompanied by deformation of the clusters. In temperature region below 22 K, the resistivity showed negative thermal coefficient resistance by Debye-Waller factor contribution, and superconductivity was observed at 1.5 K.

``Elastic properties'' of magnetic fluids

NASA Astrophysics Data System (ADS)

Nikolaev, V. I.; Shipilin, A. M.; Shkolnicov, E. N.; Zaharova, I. N.

1999-07-01

The results of Mössbauer investigations of the viscous magnetic liquids at temperatures of 100-300 K are discussed. The investigated ferrofluids were the colloidal dispersions of magnetite particles with average diameters of 7.5 and 10 nm in silicone carrier fluid. Supposing that the intensity of the Mössbauer line is determined by the factor f=f'ṡf″ (f' is Mössbauer factor for magnetite powder; f″ is a similar factor depending on oscillations of particles in a liquid), we estimated the values of the factor f″(T) at various temperatures. To describe the dependence f'(T), the Debye approximation was used. By means of the data on the dependence f″(T) the estimations of frequencies of particles oscillations Ω and "elasticity modulus" E of the investigated substances were obtained.

Analytical Debye-Huckel model for electrostatic potentials around dissolved DNA.

PubMed

Wagner, K; Keyes, E; Kephart, T W; Edwards, G

1997-07-01

We present an analytical, Green-function-based model for the electric potential of DNA in solution, treating the surrounding solvent with the Debye-Huckel approximation. The partial charge of each atom is accounted for by modeling DNA as linear distributions of atoms on concentric cylindrical surfaces. The condensed ions of the solvent are treated with the Debye-Huckel approximation. The resultant leading term of the potential is that of a continuous shielded line charge, and the higher order terms account for the helical structure. Within several angstroms of the surface there is sufficient information in the electric potential to distinguish features and symmetries of DNA. Plots of the potential and equipotential surfaces, dominated by the phosphate charges, reflect the structural differences between the A, B, and Z conformations and, to a smaller extent, the difference between base sequences. As the distances from the helices increase, the magnitudes of the potentials decrease. However, the bases and sugars account for a larger fraction of the double helix potential with increasing distance. We have found that when the solvent is treated with the Debye-Huckel approximation, the potential decays more rapidly in every direction from the surface than it did in the concentric dielectric cylinder approximation.

Repulsion Between Finite Charged Plates with Strongly Overlapped Electric Double Layers.

PubMed

Ghosal, Sandip; Sherwood, John D

2016-09-20

Screened Coulomb interactions between uniformly charged flat plates are considered at very small plate separations for which the Debye layers are strongly overlapped, in the limit of small electrical potentials. If the plates are of infinite length, the disjoining pressure between the plates decays as an inverse power of the plate separation. If the plates are of finite length, we show that screening Debye layer charges close to the edge of the plates are no longer constrained to stay between the plates, but instead spill out into the surrounding electrolyte. The resulting change in the disjoining pressure is calculated analytically: the force between the plates is reduced by this edge correction when the charge density is uniform over the surface of the plates, and is increased when the surface is at constant potential. A similar change in disjoining pressure due to loss of lateral confinement of the Debye layer charges should occur whenever the sizes of the interacting charged objects become small enough to approach the Debye scale. We investigate the effect here in the context of a two-dimensional model problem that is sufficiently simple to yield analytical results.

Characterizing Flexible and Instrinsically Unstructured Biological Macromolecules by SAS using the Porod-Debye Law

PubMed Central

Rambo, Robert P.; Tainer, John A.

2011-01-01

Unstructured proteins, RNA or DNA components provide functionally important flexibility that is key to many macromolecular assemblies throughout cell biology. As objective, quantitative experimental measures of flexibility and disorder in solution are limited, small angle scattering (SAS), and in particular small angle X-ray scattering (SAXS), provides a critical technology to assess macromolecular flexibility as well as shape and assembly. Here, we consider the Porod-Debye law as a powerful tool for detecting biopolymer flexibility in SAS experiments. We show that the Porod-Debye region fundamentally describes the nature of the scattering intensity decay, which captures information needed for distinguishing between folded and flexible particles. Particularly for comparative SAS experiments, application of the law, as described here, can distinguish between discrete conformational changes and localized flexibility relevant to molecular recognition and interaction networks. This approach aids insightful analyses of fully and partly flexible macromolecules that is more robust and conclusive than traditional Kratky analyses. Furthermore, we demonstrate for prototypic SAXS data that the ability to calculate particle density by the Porod-Debye criteria, as shown here, provides an objective quality assurance parameter that may prove of general use for SAXS modeling and validation. PMID:21509745

Investigation of thermal denaturation of solid oxytocin by terahertz dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Li, Xiangjun; Yang, Xiaojie; Liu, Jianjun; Du, Yong; Hong, Zhi

2014-07-01

We investigate the thermal denaturation of solid oxytocin using terahertz time domain spectroscopy(THz-TDS). When the peptide is heated up from 25°C to 107°C and cooled down to 25°C again, an irreversible decrease in its THz absorption coefficient and refractive index is observed. The corresponding frequency-dependent permittivity during heating is fitted by the Debye model with single relaxation time. The relaxation times during temperature rising agree very well with Arrhenius equation with the activation energy of 3.12kJ/(K•mol) as an indicator for its thermal denaturation difficulty.

Transport regimes spanning magnetization-coupling phase space

DOE PAGES

Baalrud, Scott D.; Daligault, Jérôme

2017-10-06

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored in this paper. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Finally, comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Transport regimes spanning magnetization-coupling phase space

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

Baalrud, Scott D.; Daligault, Jérôme

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored in this paper. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Finally, comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

First-principles study on elastic and superconducting properties of Nb3Sn and Nb3Al under hydrostatic pressure

NASA Astrophysics Data System (ADS)

Zhang, Rui; Gao, Peifeng; Wang, Xingzhe; Zhou, Youhe

2015-10-01

The low temperature superconducting materials, such as Nb3Sn and Nb3Al, have similar crystal structures and elastic properties. However, their critical-temperature degradations always show the distinct way under mechanical stresses. In this study, first-principles calculations for the low temperature superconductors based on plane-wave pseudo-potential density functional theory within the generalized gradient approximation are implemented, and the elastic moduli of Nb3Sn and Nb3Al and those superconductivities in the presence of hydrostatic pressure are evaluated. The Debye temperatures are obtained by the bulk moduli and shear moduli of superconducting materials. The MacMillan equation is further used to acquire the critical temperatures of Nb3Sn and Nb3Al under different hydrostatic pressures. It is found that the elastic constants and bulk moduli of the low temperature superconductors are enhanced by the applied hydrostatic pressure, while the critical temperatures usually are decreased with the pressure. Additionally, the decrease of critical-temperature for Nb3Sn is more sensitive to the hydrostatic pressure than the one for Nb3Al. The prediction results show good agreement with the experimental results in the literatures qualitatively.

Peter J. W. Debye - a whole life devoted to science.

PubMed

Dalba, Giuseppe

2016-11-01

In 1915 P. Debye, one of the most prominent scientists in the field of condensed-matter physics and physical chemistry, published an X-ray scattering equation for randomly oriented scattering sites. This formula, since then used for describing the structure of powders, liquids and gases, has become a model for material analysis at the nanoscale. This paper re-examines briefly Debye's works on the origin and evolution of the scattering equation and its first uses. The career of the great scientist and some of his other numerous and diverse contributions to science are also reviewed. Additionally the paper addresses aspects of his life as a teacher, as a science manager and as a man, including the recent controversy about his conduct during the Third Reich regime.

A view on thermodynamics of concentrated electrolytes: Modification necessity for electrostatic contribution of osmotic coefficient

NASA Astrophysics Data System (ADS)

Sahu, Jyoti; Juvekar, Vinay A.

2018-05-01

Prediction of the osmotic coefficient of concentrated electrolytes is needed in a wide variety of industrial applications. There is a need to correctly segregate the electrostatic contribution to osmotic coefficient from nonelectrostatic contribution. This is achieved in a rational way in this work. Using the Robinson-Stokes-Glueckauf hydrated ion model to predict non-electrostatic contribution to the osmotic coefficient, it is shown that hydration number should be independent of concentration so that the observed linear dependence of osmotic coefficient on electrolyte concentration in high concentration range could be predicted. The hydration number of several electrolytes (LiCl, NaCl, KCl, MgCl2, and MgSO4) has been estimated by this method. The hydration number predicted by this model shows correct dependence on temperature. It is also shown that the electrostatic contribution to osmotic coefficient is underpredicted by the Debye-Hückel theory at concentration beyond 0.1 m. The Debye-Hückel theory is modified by introducing a concentration dependent hydrated ionic size. Using the present analysis, it is possible to correctly estimate the electrostatic contribution to the osmotic coefficient, beyond the range of validation of the D-H theory. This would allow development of a more fundamental model for electrostatic interaction at high electrolyte concentrations.

Superconducting compounds and alloys research

NASA Technical Reports Server (NTRS)

Otto, G.

1975-01-01

Resistivity measurements as a function of temperature were performed on alloys of the binary material system In sub(1-x) Bi sub x for x varying between 0 and 1. It was found that for all single-phase alloys (the pure elements, alpha-In, and the three intermetallic compounds) at temperatures sufficiently above the Debye-temperature, the resistivity p can be expressed as p = a sub o T(n), where a sub o and n are composition-dependent constants. The same exponential relationship can also be applied for the sub-system In-In2Bi, when the two phases are in compositional equilibrium. Superconductivity measurements on single and two-phase alloys can be explained with respect to the phase diagram. There occur three superconducting phases (alpha-In, In2Bi, and In5Bi3) with different transition temperatures in the alloying system. The magnitude of the transition temperatures for the various intermetallic phases of In-Bi is such that the disappearance or occurrence of a phase in two component alloys can be demonstrated easily by means of superconductivity measurements.

Crystal structure and phase transition of thermoelectric SnSe.

PubMed

Sist, Mattia; Zhang, Jiawei; Brummerstedt Iversen, Bo

2016-06-01

Tin selenide-based functional materials are extensively studied in the field of optoelectronic, photovoltaic and thermoelectric devices. Specifically, SnSe has been reported to have an ultrahigh thermoelectric figure of merit of 2.6 ± 0.3 in the high-temperature phase. Here we report the evolution of lattice constants, fractional coordinates, site occupancy factors and atomic displacement factors with temperature by means of high-resolution synchrotron powder X-ray diffraction measured from 100 to 855 K. The structure is shown to be cation defective with a Sn content of 0.982 (4). The anisotropy of the thermal parameters of Sn becomes more pronounced approaching the high-temperature phase transition (∼ 810 K). Anharmonic Gram-Charlier parameters have been refined, but data from single-crystal diffraction appear to be needed to firmly quantify anharmonic features. Based on modelling of the atomic displacement parameters the Debye temperature is found to be 175 (4) K. Conflicting reports concerning the different coordinate system settings in the low-temperature and high-temperature phases are discussed. It is also shown that the high-temperature Cmcm phase is not pseudo-tetragonal as commonly assumed.

Anomalous low temperature resistivity in CeCr0.8V0.2Ge3

NASA Astrophysics Data System (ADS)

Singh, Durgesh; Patidar, Manju Mishra; Mishra, A. K.; Krishnan, M.; Ganesan, V.

2018-04-01

Resistivity (8T) and heat capacity (0T) of CeCr0.8V0.2Ge3 at low temperatures and high magnetic fields are reported. Resistivity curve shows a Kondo like behavior at an anomalously high temperature of 250K. A broad peak at 20K is observed in resistivity. A sharp change in resistivity around 7.3K is due to magnetic ordering mediated by coherence effects. Similar low temperature peak is also observed in heat capacity around 7.2K. A small magnetic field of the order of 1T shifts the peak towards lower temperatures confirming the antiferromagnetic ordering. A broad feature, which appears in resistivity at 20K, is absent in heat capacity. This feature shift towards higher temperatures with magnetic field, and may be due to the partial ferromagnetic ordering or due to geometrical frustration which opposes the magnetic ordering. The system shows a moderate heavy fermion behavior with Sommerfeld coefficient (γ) of 111mJ/mol-K2. Debye temperature of the compound is 250K. Shifting of TN in magnetic fields towards 0K indicates a possibility of quantum criticality in this system.

On the Debye-Hückel effect of electric screening

NASA Astrophysics Data System (ADS)

Campos, L. M. B. C.; Lau, F. J. P.

2014-07-01

The paper considers non-linear self-consistent electric potential equation (Sec. I), due to a cloud made of a single species of electric charges, satisfying a Boltzmann distribution law (Sec. II). Exact solutions are obtained in a simple logarithmic form, in three cases: (Sec. III) spherical radial symmetry; (Sec. IV) plane parallel symmetry; (Sec. V) a special case of azimuthal-cylindrical symmetry. All these solutions, and their transformations (Sec. VI), involve the Debye-Hückel radius; the latter was originally defined from a solution of the linearized self-consistent potential equation. Using an exact solution of the self-consistent potential equation, the distance at which the potential vanishes differs from the Debye-Hückel radius by a factor of √2 . The preceding (Secs. II-VI) simple logarithmic exact solutions of the self-consistent potential equations involve no arbitrary constants, and thus are special or singular integrals not the general integral. The general solution of the self-consistent potential equation is obtained in the plane parallel case (Sec. VII), and it involves two arbitrary constants that can be reduced to one via a translation (Sec. VIII). The plots of dimensionless potential (Figure 1), electric field (Figure 2), charge density (Figure 3), and total charge between ζ and infinity (Figure 4), versus distance normalized to Debye-Hückel radius ζ ≡ z/a, show that (Sec. IX) there is a continuum of solutions, ranging from a charge distribution concentrated inside the Debye-Hückel radius to one spread-out beyond it. The latter case leads to the limiting case of logarithmic potential, and stronger electric field; the former case, of very concentrated charge distribution, leads to a fratricide effect and weaker electric field.

Tight ceramic UF membrane as RO pre-treatment: the role of electrostatic interactions on phosphate rejection.

PubMed

Shang, Ran; Verliefde, Arne R D; Hu, Jingyi; Zeng, Zheyi; Lu, Jie; Kemperman, Antoine J B; Deng, Huiping; Nijmeijer, Kitty; Heijman, Sebastiaan G J; Rietveld, Luuk C

2014-01-01

Phosphate limitation has been reported as an effective approach to inhibit biofouling in reverse osmosis (RO) systems for water purification. The rejection of dissolved phosphate by negatively charged TiO2 tight ultrafiltration (UF) membranes (1 kDa and 3 kDa) was observed. These membranes can potentially be adopted as an effective process for RO pre-treatment in order to constrain biofouling by phosphate limitation. This paper focuses on electrostatic interactions during tight UF filtration. Despite the larger pore size, the 3 kDa ceramic membrane exhibited greater phosphate rejection than the 1 kDa membrane, because the 3 kDa membrane has a greater negative surface charge and thus greater electrostatic repulsion against phosphate. The increase of pH from 6 to 8.5 led to a substantial increase in phosphate rejection by both membranes due to increased electrostatic repulsion. At pH 8.5, the maximum phosphate rejections achieved by the 1 kDa and 3 kDa membrane were 75% and 86%, respectively. A Debye ratio (ratio of the Debye length to the pore radius) is introduced in order to evaluate double layer overlapping in tight UF membranes. Threshold Debye ratios were determined as 2 and 1 for the 1 kDa and 3 kDa membranes, respectively. A Debye ratio below the threshold Debye ratio leads to dramatically decreased phosphate rejection by tight UF membranes. The phosphate rejection by the tight UF, in combination with chemical phosphate removal by coagulation, might accomplish phosphate-limited conditions for biological growth and thus prevent biofouling in the RO systems. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-12-01

The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4

PubMed Central

Han, Chenxi; Chai, Changchun; Fan, Qingyang; Yang, Jionghao; Yang, Yintang

2018-01-01

The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 in the tetragonal phase are systematically investigated in the present work. The mechanical stability is proved by the elastic constants of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4. Moreover, they all demonstrate brittleness, because B/G < 1.75, and v < 0.26. The elastic anisotropy of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 is characterized by Poisson’s ratio, Young’s modulus, the percentage of elastic anisotropy for bulk modulus AB, the percentage of elastic anisotropy for shear modulus AG, and the universal anisotropic index AU. The electronic structures of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are all wide band gap semiconductor materials, with band gaps of 4.26 eV, 3.94 eV, 3.83 eV, and 3.25 eV, respectively, when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Moreover, t-Ge3N4 is a quasi-direct gap semiconductor material. The thermodynamic properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are investigated utilizing the quasi-harmonic Debye model. The effects of temperature and pressure on the thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameters are discussed in detail. PMID:29518943

High correlation of double Debye model parameters in skin cancer detection.

PubMed

Truong, Bao C Q; Tuan, H D; Fitzgerald, Anthony J; Wallace, Vincent P; Nguyen, H T

2014-01-01

The double Debye model can be used to capture the dielectric response of human skin in terahertz regime due to high water content in the tissue. The increased water proportion is widely considered as a biomarker of carcinogenesis, which gives rise of using this model in skin cancer detection. Therefore, the goal of this paper is to provide a specific analysis of the double Debye parameters in terms of non-melanoma skin cancer classification. Pearson correlation is applied to investigate the sensitivity of these parameters and their combinations to the variation in tumor percentage of skin samples. The most sensitive parameters are then assessed by using the receiver operating characteristic (ROC) plot to confirm their potential of classifying tumor from normal skin. Our positive outcomes support further steps to clinical application of terahertz imaging in skin cancer delineation.

FDTD modelling of induced polarization phenomena in transient electromagnetics

NASA Astrophysics Data System (ADS)

Commer, Michael; Petrov, Peter V.; Newman, Gregory A.

2017-04-01

The finite-difference time-domain scheme is augmented in order to treat the modelling of transient electromagnetic signals containing induced polarization effects from 3-D distributions of polarizable media. Compared to the non-dispersive problem, the discrete dispersive Maxwell system contains costly convolution operators. Key components to our solution for highly digitized model meshes are Debye decomposition and composite memory variables. We revert to the popular Cole-Cole model of dispersion to describe the frequency-dependent behaviour of electrical conductivity. Its inversely Laplace-transformed Debye decomposition results in a series of time convolutions between electric field and exponential decay functions, with the latter reflecting each Debye constituents' individual relaxation time. These function types in the discrete-time convolution allow for their substitution by memory variables, annihilating the otherwise prohibitive computing demands. Numerical examples demonstrate the efficiency and practicality of our algorithm.

Analytical Debye-Huckel model for electrostatic potentials around dissolved DNA.

PubMed Central

Wagner, K; Keyes, E; Kephart, T W; Edwards, G

1997-01-01

We present an analytical, Green-function-based model for the electric potential of DNA in solution, treating the surrounding solvent with the Debye-Huckel approximation. The partial charge of each atom is accounted for by modeling DNA as linear distributions of atoms on concentric cylindrical surfaces. The condensed ions of the solvent are treated with the Debye-Huckel approximation. The resultant leading term of the potential is that of a continuous shielded line charge, and the higher order terms account for the helical structure. Within several angstroms of the surface there is sufficient information in the electric potential to distinguish features and symmetries of DNA. Plots of the potential and equipotential surfaces, dominated by the phosphate charges, reflect the structural differences between the A, B, and Z conformations and, to a smaller extent, the difference between base sequences. As the distances from the helices increase, the magnitudes of the potentials decrease. However, the bases and sugars account for a larger fraction of the double helix potential with increasing distance. We have found that when the solvent is treated with the Debye-Huckel approximation, the potential decays more rapidly in every direction from the surface than it did in the concentric dielectric cylinder approximation. Images FIGURE 1 FIGURE 2 FIGURE 3 FIGURE 4 FIGURE 5 FIGURE 7 PMID:9199767

Conditions for similitude and the effect of finite Debye length in electroosmotic flows.

PubMed

Oh, Jung Min; Kang, Kwan Hyoung

2007-06-15

Under certain conditions, the velocity field is similar to the electric field for electroosmotic flow (EOF) inside a channel. There was a disagreement between investigators on the necessity of the infinitesimal-Reynolds-number condition for the similarity when the Helmholtz-Smoluchowski relation is applied throughout the boundaries. What is puzzling is a recent numerical result that showed, contrary to the conventional belief, an evident Reynolds number dependence of the EOF. We show here that the notion that the infinitesimal-Reynolds-number condition is required originates from the misunderstanding that the EOF is the Stokes flow. We point out that the EOF becomes the potential flow when the Helmholtz-Smoluchowski relation is applied at the boundaries. We carry out a numerical simulation to investigate the effect of finiteness of the Debye length and the vorticity layer inherently existing at the channel wall. We show that the Reynolds number dependence of the previous numerical simulation resulted from the finiteness of the Debye length and subsequent convective transport of vorticity toward the bulk flow. We discuss in detail how the convection of vorticity occurs and what factors are involved in the transport process, after carrying out the simulation for different Reynolds numbers, Debye lengths, corner radii, and geometries.

The effect of Ca doping on specific heat of YCoO{sub 3} cobaltate

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

Thakur, Rasna, E-mail: rasnathakur@yahoo.com; Thakur, Rajesh K., E-mail: thakur.rajesh2009@gmail.com; Gaur, N. K., E-mail: srl-nkgaur@yahoo.co.in

2016-05-06

We have investigated the thermodynamic properties of Y{sub 1-x}Ca{sub x}CoO{sub 3} (0.0≤x≤0.1) perovskites by means of a modified rigid ion model (MRIM). The variations of specific heat at wide temperatures 1 K ≤ T ≤ 1000 K are reported. Also, the effect of lattice distortions on the elastic and thermal properties of pure and Ca doped cobaltates has been studied by an atomistic approach. Besides, we have reported bulk modulus (B), cohesive energy (ϕ), molecular force constant (f), Reststrahlen frequency (υ), Debye temperature (θ{sub D}), Gruneisen parameter (γ) and specific heat (C). It is found that the present model has a promisemore » to predict the thermodynamic properties of other perovskites as well.« less

Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

NASA Astrophysics Data System (ADS)

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

2018-02-01

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between ‘B’ atoms as well as ‘Mo’ and ‘B’ atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.

Electronic and Transport Properties of LaNi4Sb12 Skutterudite: Modified Becke-Johnson Approach

NASA Astrophysics Data System (ADS)

Bhat, Tahir Mohiuddin; Singh, Srishti; Gupta, Dinesh C.

2018-05-01

We carried out an ab initio study of structural, electronic, thermodynamic, and thermoelectric properties of the lanthanum-filled skutterudite, LaNi4Sb12. Generalized gradient approximation and modified Becke-Johnson potentials were employed for the exchange-correlation potential. The electronic structure calculations display the metallic behavior of the compound. The alloy offers low lattice thermal conductivity along with a high Seebeck coefficient with a value of - 158 (μVK-1) at room temperature. The effect of high pressure and temperature on thermal properties like thermal expansion coefficient, heat capacity, and Grüneisen parameter are also investigated by means of a quasi-harmonic Debye model. The large Seebeck coefficient and high power factor exhibited by LaNi4Sb12 make it an attractive candidate for thermoelectric materials.

Electrical study on Carboxymethyl Cellulose-Polyvinyl alcohol based bio-polymer blend electrolytes

NASA Astrophysics Data System (ADS)

Saadiah, M. A.; Samsudin, A. S.

2018-04-01

The present work deals with the formulation of bio-materials namely carboxymethyl cellulose (CMC) and polyvinyl alcohol (PVA) for bio-polymer blend electrolytes (BBEs) system which was successfully carried out with different ratio of polymer blend. The biopolymer blend was prepared via economical & classical technique that is solution casting technique and was characterized by using impedance spectroscopy (EIS). The ionic conductivity was achieved to optimum value 9.12 x 10-6 S/cm at room temperature for sample containing ratio 80:20 of CMC:PVA. The highest conducting sample was found to obey the Arrhenius behaviour with a function of temperature. The electrical properties were analyzed using complex permittivity ε* and complex electrical modulus M* for BBEs system and it shows the non-Debye characteristics where no single relaxation time has observed.

Negative thermal expansion and anomalies of heat capacity of LuB 50 at low temperatures

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

Novikov, V. V.; Zhemoedov, N. A.; Matovnikov, A. V.

2015-07-20

Heat capacity and thermal expansion of LuB 50 boride were experimentally studied in the 2–300 K temperature range. The data reveal an anomalous contribution to the heat capacity at low temperatures. The value of this contribution is proportional to the first degree of temperature. It was identified that this anomaly in heat capacity is caused by the effect of disorder in the LuB 50 crystalline structure and it can be described in the soft atomic potential model (SAP). The parameters of the approximation were determined. The temperature dependence of LuB 50 heat capacity in the whole temperature range was approximatedmore » by the sum of SAP contribution, Debye and two Einstein components. The parameters of SAP contribution for LuB 50 were compared to the corresponding values for LuB 66, which was studied earlier. Negative thermal expansion at low temperatures was experimentally observed for LuB 50. The analysis of the experimental temperature dependence for the Gruneisen parameter of LuB 50 suggested that the low-frequency oscillations, described in SAP mode, are responsible for the negative thermal expansion. As a result, the glasslike character of the behavior of LuB 50 thermal characteristics at low temperatures was confirmed.« less

Structural, thermal, magnetic, and electronic transport properties of the LaNi₂(Ge 1-xP x)₂ system

DOE PAGES

Goetsch, R. J.; Anand, V. K.; Pandey, Abhishek; ...

2012-02-29

Polycrystalline samples of LaNi₂(Ge 1-xP x)₂ (x=0,0.25,0.50,0.75,1) were synthesized and their properties investigated by x-ray diffraction (XRD) measurements at room temperature and by heat capacity C p, magnetic susceptibility χ, and electrical resistivity ρ measurements versus temperature T from 1.8 to 350 K. Rietveld refinements of powder XRD patterns confirm that these compounds crystallize in the body-centered-tetragonal ThCr₂Si₂-type structure (space group I4/mmm) with composition-dependent lattice parameters that slightly deviate from Vegard's law. The ρ(T) measurements showed a positive temperature coefficient for all samples from 1.8 to 300 K, indicating that all compositions in this system are metallic. The low-T Cmore » p measurements yield a rather large Sommerfeld electronic specific heat coefficient γ=12.4(2) mJ/mol K² for x=0, reflecting a large density of states at the Fermi energy that is comparable with the largest values found for the AFe₂As₂ class of materials with the same crystal structure. The γ decreases approximately linearly with x to 7.4(1) mJ/mol K² for x=1. The χ measurements show nearly temperature-independent paramagnetic behavior across the entire range of compositions except for LaNi₂Ge₂, where a broad peak is observed at ≈300 K from χ(T) measurements up to 1000 K that may arise from short-range antiferromagnetic correlations in a quasi-two-dimensional magnetic system. High-accuracy Padé approximants representing the Debye lattice heat capacity and Bloch-Grüneisen electron-phonon resistivity functions versus T are presented and are used to analyze our experimental C p(T) and ρ(T) data, respectively, for 1.8K≤T≤300 K. The T dependences of ρ for all samples are well-described over this T range by the Bloch-Grüneisen model, although the observed ρ(300 K) values are larger than calculated from this model. A significant T dependence of the Debye temperature determined from the C p(T) data was observed for each composition. No clear evidence for bulk superconductivity or any other long-range phase transition was found for any of the LaNi₂(Ge 1-xP x)₂ compositions studied.« less

P-V-T equation of state of CaCO3 aragonite to 29 GPa and 1673 K: In situ X-ray diffraction study

NASA Astrophysics Data System (ADS)

Litasov, Konstantin D.; Shatskiy, Anton; Gavryushkin, Pavel N.; Bekhtenova, Altyna E.; Dorogokupets, Peter I.; Danilov, Boris S.; Higo, Yuji; Akilbekov, Abdirash T.; Inerbaev, Talgat M.

2017-04-01

Pressure-volume-temperature relations have been measured to 29 GPa and 1673 K for CaCO3 aragonite using synchrotron X-ray diffraction with a multianvil apparatus at the 'SPring-8' facility. A least-squares fit of the room-temperature compression data to the Vinet-Rydberg equation of state (EOS) yielded KT0 = 65.7 ± 0.8 GPa and KT' = 5.1 ± 0.1, with fixed V0 = 227.11 Å3. Further analysis of the high-temperature compression data led to the temperature derivative of the bulk modulus (∂KT/∂T)P = -0.016 ± 0.001 GPa/K and zero-pressure thermal expansion α = a0 + a1T with a0 = 4.98 (22) × 10-5 K-1 and a1 = 2.81(38) × 10-8 K-2. The Mie-Gruneisen-Debye approach revealed the Gruneisen parameter γ0 = 1.39 at a fixed Debye temperature θ0 = 516 K and the parameter q = 1. Analysis of axial compressibility and thermal expansion indicates that the c-axis is two times more compressible than the b-axis and four times more compressible than the a-axis, whereas zero-pressure thermal expansion of the a-axis (a0a = 2.6 × 10-5 K-1 and a1a = 2.3 × 10-8 K-2) is weaker than that of the b-axis axis (a0b = 6.3 × 10-5 K-1 and a1b = 0.1 × 10-8 K-2) and c-axis axis (a0c = 5.2 × 10-5 K-1 and a1c = 9.5 × 10-8 K-2). A full set of thermodynamic parameters (including heat capacity, enthalpy and free energy) for aragonite and updated equations of state for magnesite and siderite was obtained using the Kunc-Einstein approach. The new EOS parameters were used for thermodynamic calculations for aragonite decarbonation reactions. The present thermal EOS provides accurate calculations of aragonite density to deep mantle. Decarbonation of subducting oceanic crust containing 2 wt% aragonite would result in a 0.5% density reduction at 30 GPa and 1273 K. Aragonite becomes denser than magnesite at pressures about 16 GPa along the 1500 K isotherm and at 9 GPa along the 298 K isotherm.

Magnetic, Electrical and Dielectric Properties of LaMnO3+η Perovskite Manganite.

NASA Astrophysics Data System (ADS)

v, Punith Kumar; Dayal, Vijaylakshmi

The high pure polycrystalline LaMnO3+η perovskite manganite has been synthesized using conventional solid state reaction method. The studied sample crystallizes into orthorhombic O', phase indexed with Pbnm space group. The magnetization measurement exhibits that the studied sample shows paramagnetic (PM) to ferromagnetic (FM) phase transition at TC = 191.6K followed with a frustration due to antiferromagnetic (AFM) kind of spin ordering at low temperature, Tf = 85.8K. The electrical resistivity measurements carried out at 0 tesla and 8 tesla magnetic field exhibits insulating kind of behavior throughout the measured temperature range. The resistivity at 0 tesla exhibits low temperature FM insulator to high temperature PM insulator type phase transition at TC = 191.6K similarly as observed from magnetization measurement. The application of the magnetic field (8 tesla) shifts TC to higher temperature side and the charge transport follows Shklovskii Efros variable range hopping (SE VRH) mechanism. The temperature and frequency dependent dielectric permittivity studied for the sample exhibits relaxation process explained based on Debye +Maxwell-Wagner relaxation mechanism. Department of Atomic Energy-Board of Research in Nuclear Sciences, Government of INDIA.

Limitations of the paraxial Debye approximation.

PubMed

Sheppard, Colin J R

2013-04-01

In the paraxial form of the Debye integral for focusing, higher order defocus terms are ignored, which can result in errors in dealing with aberrations, even for low numerical aperture. These errors can be avoided by using a different integration variable. The aberrations of a glass slab, such as a coverslip, are expanded in terms of the new variable, and expressed in terms of Zernike polynomials to assist with aberration balancing. Tube length error is also discussed.

Light scattering by cylindrical nanoparticles: Limits of applicability of the Rayleigh-Gans-Debye approximation

NASA Astrophysics Data System (ADS)

Kanevskii, V. I.; Rozenbaum, V. M.

2014-08-01

Applicability of the Rayleigh-Gans-Debye (RGD) approximation for describing light scattering by nanoparticles with large dielectric losses (such as carbon nanotubes) is analyzed. By a comparison of the approximate results with exact ones, it is shown that the presence of dielectric losses expands the range of applicability of the RGD approximation. This conclusion is illustrated by a differential cross-section diagram of scattering by a multiwall carbon nanotube.

Free-Free Transitions in the Presence of Laser Fields and Debye Potential at Very Low Incident Electron Energies

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We study the free-free transition in electron-helium ion in the ground state and embedded in a Debye potential in the presence of an external laser field at very low incident electron energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen as monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing Volkov wave function for it. The scattering wave function for the incident electron on the target embedded in a Debye potential is solved numerically by taking into account the effect of electron exchange. We calculate the laser-assisted differential and total cross sections for free-free transition for absorption/emission of a single photon or no photon exchange. The results will be presented at the conference.

A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case

DOE PAGES

Xiao, Tiejun; Song, Xueyu

2017-03-28

We developed a molecular Debye-Hückel theory for electrolyte solutions with size asymmetry, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. Furthermore, as the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential asmore » well as the electrostatic contributions to thermodynamic properties. Finally, the theory was successfully applied to binary as well as multi-component primitive models of electrolyte solutions.« less

Water promotes the sealing of nanoscale packing defects in folding proteins.

PubMed

Fernández, Ariel

2014-05-21

A net dipole moment is shown to arise from a non-Debye component of water polarization created by nanoscale packing defects on the protein surface. Accordingly, the protein electrostatic field exerts a torque on the induced dipole, locally impeding the nucleation of ice at the protein-water interface. We evaluate the solvent orientation steering (SOS) as the reversible work needed to align the induced dipoles with the Debye electrostatic field and computed the SOS for the variable interface of a folding protein. The minimization of the SOS is shown to drive protein folding as evidenced by the entrainment of the total free energy by the SOS energy along trajectories that approach a Debye limit state where no torque arises. This result suggests that the minimization of anomalous water polarization at the interface promotes the sealing of packing defects, thereby maintaining structural integrity and committing the protein chain to fold.

Formation of negative hydrogen ion: polarization electron capture and nonthermal shielding.

PubMed

Ki, Dae-Han; Jung, Young-Dae

2012-09-07

The influence of the nonthermal shielding on the formation of the negative hydrogen ion (H(-)) by the polarization electron capture are investigated in partially ionized generalized Lorentzian plasmas. The Bohr-Lindhard method has been applied to obtain the negative hydrogen formation radius and cross section as functions of the collision energy, de Broglie wave length, Debye length, impact parameter, and spectral index of the plasma. The result shows that the nonthermal character of the plasma enhances the formation radius of the negative hydrogen, especially, for small Debye radii. It is found that the nonthermal effect increases the formation cross section of the negative hydrogen. It is also found that the maximum position of the formation cross section approaches to the collision center with an increase of the spectral index. In addition, it is found that the formation cross section significantly decreases with an increase of the Debye length, especially, for small spectral indices.

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

NASA Technical Reports Server (NTRS)

Jung, Young-Dae

1993-01-01

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Direct measurement of the plasma screening length and surface potential near the lunar terminator

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

Benson, J.

1977-05-01

Direct measurement of the lunar dayside surface potential and screening length has been made by the suprathermal ion detector experiment (Side) near the terminator. In a region 20degree--30degree from the terminator at the Apollo 14 and 15 sites the surface potential is found to be approximately 50 V negative, and the screening length to be about 1 km. This value of the screening length is more than 2 orders of magnitude greater than the solar wind 'Debye' length. The strong negative surface potential in this region may be due to enhanced temperature and density of the solar wind plasma.

Direct measurement of the plasma screening length and surface potential near the lunar terminator

NASA Technical Reports Server (NTRS)

Benson, J.

1977-01-01

Direct measurement of the lunar dayside surface potential and screening length has been made by the suprathermal ion detector experiment (Side) near the terminator. In a region 20-30 deg from the terminator at the Apollo 14 and 15 sites the surface potential is found to be approximately 50 V negative, and the screening length to be about 1 km. This value of the screening length is more than 2 orders of magnitude greater than the solar wind 'Debye' length. The strong negative surface potential in this region may be due to enhanced temperature and density of the solar wind plasma.

Radiative transition of hydrogen-like ions in quantum plasma

NASA Astrophysics Data System (ADS)

Hu, Hongwei; Chen, Zhanbin; Chen, Wencong

2016-12-01

At fusion plasma electron temperature and number density regimes of 1 × 103-1 × 107 K and 1 × 1028-1 × 1031/m3, respectively, the excited states and radiative transition of hydrogen-like ions in fusion plasmas are studied. The results show that quantum plasma model is more suitable to describe the fusion plasma than the Debye screening model. Relativistic correction to bound-state energies of the low-Z hydrogen-like ions is so small that it can be ignored. The transition probability decreases with plasma density, but the transition probabilities have the same order of magnitude in the same number density regime.

The first principles study of elastic and thermodynamic properties of ZnSe

NASA Astrophysics Data System (ADS)

Khatta, Swati; Kaur, Veerpal; Tripathi, S. K.; Prakash, Satya

2018-05-01

The elastic and thermodynamic properties of ZnSe are investigated using thermo_pw package implemented in Quantum espresso code within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The physical parameters of ZnSe bulk modulus and shear modulus, anisotropy factor, Young's modulus, Poisson's ratio, Pugh's ratio and Frantsevich's ratio are calculated. The sound velocity and Debye temperature are obtained from elastic constant calculations. The Helmholtz free energy and internal energy of ZnSe are also calculated. The results are compared with available theoretical calculations and experimental data.

Effect of heat treatment on phase composition and crystal structure of thin WSi2 films on silicon substrates

NASA Astrophysics Data System (ADS)

Biryukov, Y. P.; Dostanko, A. P.; Maltsev, A. A.; Shakhlevich, G. M.

1984-10-01

An experimental study of WSi2 films on silicon substrates with either 111 or 100 orientation was made, for the purpose of determining the effect of annealing by heat treatment on their phase composition and crystal structure. Films of 0.2 micron thickness were deposited at a rate of 0.5 nm/s on a silicon surface which was predecontaminated of SiO2 layers and adsorbate atoms by ion sputtering in one vacuum cycle. Deposition was by condensation, with the substrate held at various temperatures from 390 to 500 C, and then annealed in an argon atmosphere at various temperatures from 700 to 1000 C for 30 min. Subsequent phase analysis at room temperature was performed with a DRON-2 X-ray diffractometer, using a CuK (sub alpha)-radiation source and covering the 20 = 10 to 130 deg range of angles by the Debye-Sherer method, while the surface morphology was examined under an electron microscope.

Wiedemann-Franz ratio in high-pressure and low-temperature thermal xenon plasma with 10% caesium

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

Novakovic, N.V.; Milic, B.S.; Stojilkovic, S.M.

1995-12-31

Theoretical investigations of various transport properties of low-temperature noble-gas plasmas with additives has aroused a continuous interest over a considerable spall of time, due to numerous applications. In this paper the results of a theoretical evaluation of electrical conductivity, thermal conductivity and their ratio (the Wiedemann-Franz ratio) in xenon plasma with 10% of argon and 10% of caesium are presented, for the temperature range from 2000 K to 20000 K, and for pressures equal to or 5, 10, and 15 time higher than the normal atmospheric pressure. The plasma was regarded as weakly non-ideal and in the state of localmore » thermodynamical equilibrium with the assumption that the equilibrium is attained with the pressure kept constant. The plasma composition was determined on the ground of a set of Saha equations; the ionization energy lowerings were expressed with the aid of a modified plasma Debye radius r*{sub D} (rather than the standard r{sub D}), as proposed previously.« less

Dielectric relaxation and ac conductivity behavior of carboxyl functionalized multiwalled carbon nanotubes/poly (vinyl alcohol) composites

NASA Astrophysics Data System (ADS)

Amrin, Sayed; Deshpande, V. D.

2017-03-01

We study the dielectric relaxation and ac conductivity behavior of MWCNT-COOH/Polyvinyl alcohol nanocomposite films in the temperature (T) range 303-423 K and in the frequency (f) range 0.1 Hz-1 MHz. The dielectric constant increases with an increase in temperature and also with an increase in MWCNT-COOH loading into the polymer matrix, as a result of interfacial polarization. The permittivity data were found to fit well with the modified Cole-Cole equation. Temperature dependent values of the relaxation times, free charge carrier conductivity and space charge carrier conductivity were extracted from the equation. An observed increment in the ac conductivity for the nanocomposites was analysed by a Jonscher power law which suggests that the correlated barrier hopping is the dominant charge transport mechanism for the nanocomposite films. The electric modulus study revealed deviations from ideal Debye-type behavior which are explained by considering a generalized susceptibility function. XRD and DSC results show an increase in the degree of crystallinity.

Structural, dielectric and magnetic properties of NiFe2O4 prepared via sol-gel auto-combustion method

NASA Astrophysics Data System (ADS)

Sun, Li; Zhang, Ru; Wang, Zhenduo; Ju, Lin; Cao, Ensi; Zhang, Yongjia

2017-01-01

Nickelferrite (NiFe2O4)powders were synthesized via sol-gel auto-combustion method and the corresponding temperature dependence of microstructure, dielectric and magnetic properties have been investigated. Results of XRD and SEM indicate that the NiFe2O4 samples exhibit a typical single phase spinel structure and a uniform particle distribution. The dielectric constant and dielectric loss measurements show strong frequency dependence of all the samples. The peak observed in frequency dependence of dielectric loss measurements shifts to higher frequency with the increasing sintering temperature, indicating a Debye-like dielectric relaxation. The remanent magnetization increases with the increasing grain size while the coercivity is just the opposite. The saturation magnetization can achieve 50 emu/g when the sintering temperature is more than 1000 °C, and the lowest coercivity (159.49 Oe) was observed in the NFO sample sintered at 1300 °C for 2 h.

First-Principles Determination of Ultralow Thermal Conductivity of monolayer WSe2

NASA Astrophysics Data System (ADS)

Zhou, Wu-Xing; Chen, Ke-Qiu

2015-10-01

By using first-principles calculations combined with the phonon Boltzmann transport equation, we systematically investigate the phonon transport of monolayer WSe2. Compared with other 2D materials, the monolayer WSe2 is found to have an ultralow thermal conductivity due to the ultralow Debye frequency and heavy atom mass. The room temperature thermal conductivity for a typical sample size of 1 μm is 3.935  W/m K, which is one order of magnitude lower than that of MoS2. And the room temperature thermal conductivity can be further decreased by about 95% in 10 nm sized samples. Moreover, we also find the ZA phonons have the dominant contribution to the thermal conductivity, and the relative contribution is almost 80% at room temperature, which is remarkably higher than that for monolayer MoS2. This is because the ZA phonons have longer lifetime than that of LA and TA phonons in monolayer WSe2.

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.

Doppler broadening of neutron-induced resonances using ab initio phonon spectrum

NASA Astrophysics Data System (ADS)

Noguere, G.; Maldonado, P.; De Saint Jean, C.

2018-05-01

Neutron resonances observed in neutron cross section data can only be compared with their theoretical analogues after a correct broadening of the resonance widths. This broadening is usually carried out by two different theoretical models, namely the Free Gas Model and the Crystal Lattice Model, which, however, are only applicable under certain assumptions. Here, we use neutron transmission experiments on UO2 samples at T=23.7 K and T=293.7 K, to investigate the limitations of these models when an ab initio phonon spectrum is introduced in the calculations. Comparisons of the experimental and theoretical transmissions highlight the underestimation of the energy transferred at low temperature and its impact on the accurate determination of the radiation widths Γ_{γ_{λ}} of the 238U resonances λ. The observed deficiency of the model represents an experimental evidence that the Debye-Waller factor is not correctly calculated at low temperature near the Neel temperature ( TN=30.8 K).

-Sb Glasses at Low Temperatures

NASA Astrophysics Data System (ADS)

Souri, Dariush; Azizpour, Parvin; Zaliani, Hamideh

2014-09-01

Semiconducting glasses of the type 40TeO2-(60 - x) V2O5- xSb were prepared by rapid melt quenching and their dc electrical conductivity was measured in the temperature range 180-296 K. For these glassy samples, the dc electrical conductivity ranged from 2.26 × 10-7 S cm-1 to 1.11 × 10-5 S cm-1 at 296 K, indicating the conductivity is enhanced by increasing the V2O5 content. These experimental results could be explained on the basis of different mechanisms (based on polaron-hopping theory) in the different temperature regions. At temperatures above Θ D/2 (where Θ D is the Debye temperature), the non-adiabatic small polaron hopping (NASPH) model is consistent with the data, whereas at temperatures below Θ D/2, a T -1/4 dependence of the conductivity indicative of the variable range hopping (VRH) mechanism is dominant. For all these glasses crossover from SPH to VRH conduction was observed at a characteristic temperature T R ≤ Θ D/2. In this study, the hopping carrier density and carrier mobility were determined at different temperatures. N ( E F), the density of states at (or near) the Fermi level, was also determined from the Mott variables; the results were dependent on V2O5 content.

Low-temperature x-ray crystal structure analysis of the cage-structured compounds M Be13 (M =La,Sm, and U)

NASA Astrophysics Data System (ADS)

Hidaka, Hiroyuki; Nagata, Ryoma; Tabata, Chihiro; Shimizu, Yusei; Miura, Naoyuki; Yanagisawa, Tatsuya; Amitsuka, Hiroshi

2018-05-01

The beryllides M Be13 (M = rare earths and actinides) crystallize in a NaZn13-type cubic structure, which can be categorized as a cage-structured compound. In this study, powder x-ray diffraction measurements have been performed on LaBe13,SmBe13, and UBe13 in the temperature range between 7 and 300 K in order to investigate their crystallographic characteristics systematically. They keep the NaZn13-type cubic structure down to the lowest temperature. We estimated their Debye temperature to be 600-750 K from analyses of the temperature dependence of a lattice parameter, being in good agreement with the values reported previously. Rietveld refinements on the obtained powder patterns revealed that the M atom in the 8 a site is located in an almost ideal snub cube formed by 24 BeII atoms in the 96 i site, whose caged structure is unchanged even at the low temperatures. In addition, it is argued from the temperature variation of an isotropic mean-square displacement parameter that the M Be13 compounds commonly have a low-energy phonon mode, which can be described by a model assuming an Einstein oscillation of the M atom with a characteristic temperature of ˜160 K.

Impedance Spectroscopy Analysis of Mg4Nb2O9 Ceramics with Different Additions of V2O5 for Microwave and Radio Frequency Applications

NASA Astrophysics Data System (ADS)

Filho, J. M. S.; Rodrigues Junior, C. A.; Sousa, D. G.; Oliveira, R. G. M.; Costa, M. M.; Barroso, G. C.; Sombra, A. S. B.

2017-07-01

The complex impedance spectroscopy study of magnesium niobate Mg4Nb2O9 (MN) ceramics with different additions of V2O5 (0%, 2%, 5%) was performed in this present paper. The preparation of MN samples were carried out by using the solid-state reaction method with a high-energy milling machine. Frequency and temperature dependence of the complex impedance, complex modulus analysis, and conductivity were measured and calculated at different temperatures by using a network impedance analyzer. A non-Debye type relaxation was observed showing a decentralization of the semicircles. Cole-Cole formalism was adopted here with the help of a computer program used to fit the experimental data. A typical universal dielectric response in the frequency-dependent conductivity at different temperatures was found. The frequency dependent ac conductivity at different temperatures indicates that the conduction process is thermally activated. The activation energy was obtained from the Arrhenius fitting by using conductivity and electrical modules data. The results would help to understand deeply the relaxation process in these types of materials.

Impedance response and dielectric relaxation in co-precipitation derived ferrite (Ni,Zn)Fe{sub 2}O{sub 4} ceramics

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

Chen, D. G.; Tang, X. G.; Liu, Q. X.

2013-06-07

Dielectric spectra and magnetization hysteresis loops were used to investigate the grain size effect with temperature on the electrical and magnetic response of co-precipitation derived spinel (Ni{sub 0.5}Zn{sub 0.5})Fe{sub 2}O{sub 4} (NZFO) ceramics. Remarkable dielectric relaxation phenomena of non-Debye type have been observed in each NZFO ceramics as confirmed by two kinds of Cole-Cole plots of the 1100 Degree-Sign C sintered samples, mainly due to the electron-hopping mechanism between n-type and p-type carriers and interfacial ion effect when applied an increase of temperature. The high and low response of grain and grain-boundary regions were determined by modeling the impedance experimentalmore » results on two equivalent RC circuits taking into account grain deep trap states. By employing the modified Arrhenius equation, activation energy values of different sintering temperatures were calculated and analyzed in combination with oxygen vacancy. In addition, the magnetization of various sintering temperature samples is dominated by cation distribution and surface effect in different particle ranges.« less

Effect of annealing on the structural and optical properties of TiO{sub 2} powder prepared by sol-gel route

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

Halder, Nilanjan; Misra, Kamakhya Prakash

2016-05-06

Using titanium isopropoxide as the precursor, Titanium dioxide (TiO{sub 2}) powder was synthesized via sol-gel method, a promising low temperature route for preparing nanosized metal oxide semiconductors with good homogeneity at low cost. The as-prepared nano powder was thermally treated in air at 550, 650, 750, 900 and 1100°C for 1hr after drying at room temperature and used for further characterization. X-ray diffraction measurements showed that the annealing treatment has a strong impact on the crystal phase of TiO{sub 2} samples. The crystallite size as calculated from Debye Scherer formula lies in the range 29-69 nm and is found to increasemore » with increase in annealing temperature. Photoluminescence studies exhibit an improvement in the optical efficiency of the samples with post synthesis heat treatment. Annealing at temperature above 900°C results in a degradation of the structural and optical quality of the TiO{sub 2} nano powder samples.« less

Boundaries of the critical state stability in a hard superconductor Nb3Al in the H-T plane

NASA Astrophysics Data System (ADS)

Chabanenko, V. V.; Vasiliev, S. V.; Nabiałek, A.; Shishmakov, A. S.; Pérez-Rodríguez, F.; Rusakov, V. F.; Szewczyk, A.; Kodess, B. N.; Gutowska, M.; Wieckowski, J.; Szymczak, H.

2013-04-01

The instability of the critical state in a type-II superconductor Nb3Al is studied for the first time for simultaneous consideration of real dependences of thermal and conductive properties of the material on temperature T and magnetic field He. To do this the dependences of specific heat C(T,Hе), magnetization M(T,He) and magnetostriction ΔL(T,He) of the superconductor were investigated experimentally in a strong magnetic field (up to 12 T). The gap width, the coefficient of the linear term, which determines the electronic contribution to the specific heat, the Debye temperature, and other parameters were found using experimental data on the heat capacity in a wide range of temperatures and magnetic fields Hc1 ≤ He ≤ Hc2. From experimental studies of magnetization the dependences of the critical current of the superconductor, Jc(T,He), were reconstructed. The hysteresis loops of magnetization and magnetostriction were calculated using experimental data for temperature and field dependences of the thermal and conductive properties.

Intense positron beam as a source for production of electron-positron plasma

NASA Astrophysics Data System (ADS)

Stoneking, M. R.; Horn-Stanja, J.; Stenson, E. V.; Pedersen, T. Sunn; Saitoh, H.; Hergenhahn, U.; Niemann, H.; Paschkowski, N.; Hugenschmidt, C.; Piochacz, C.

2016-10-01

We aim to produce magnetically confined, short Debye length electron-positron plasma and test predicted properties for such systems. A first challenge is obtaining large numbers of positrons; a table-top experiment (system size 5 cm) with a temperature less than 5 eV requires about 1010 positrons to have more than 10 Debye lengths in the system. The NEPOMUC facility at the FRM II research reactor in Germany is one of the world's most intense positron sources. We report on characterization (using a retarding field energy analyzer with magnetic field gradient) of the NEPOMUC beam as delivered to the open beam port at various beam energies and in both the re-moderated and primary beam configurations in order to design optimal trapping (and accumulation) schemes for production of electron-positron plasma. The intensity of the re-moderated (primary) beam is in the range 2 -3 x 107 /s (1 - 5 x 108 /s). The re-moderated beam is currently the most promising for direct injection and confinement experiments; it has a parallel energy spread of 15 - 35% and the transverse energy spread is 6 - 15% of the parallel energy. We report on the implications for injection and trapping in a dipole magnetic field as well as plans for beam development, in situ re-moderation, and accumulation. We also report results demonstrating a difference in phosphor luminescent response to low energy positrons versus electrons.

Synergic nature of dielectric relaxation process in the layered perovskite halide salts: The case of 1,3- diammoniumpropylenetetrabromocadmate compound

NASA Astrophysics Data System (ADS)

Staśkiewicz, Beata

2018-06-01

The negative thermal expansion (NTE) property was a prototype to discuss the origin of difference between classical Debye relaxation process and the non-Debye behavior in the layered perovskite halide salt of chemical formula NH3(CH2)3NH3CdBr4. The analysis has been taken by dielectric relaxation spectroscopy measurements in almost six decades in frequency 5 × 102 ≤ f(ω) ≤ 1.2 × 108 and in the temperature range 315 ≤ T(K) ≤ 390. It was shown that the investigated sample exhibit an antiferrodistortive nature of phase transition between two orthorhombic structural modifications i.e. Pnma (phase I) and Ima2 (phase II) at Tc1(I → II) = 326 K, leading from an antiferroelectric to a paraelectric phase. The involvement of an odd number of carbon atoms in the alkylammonium chains in dielectric properties of examined sample is proved. Higher structural modifications, i.e. Ima2 (phase II) and P21/m (phase III), have shown significant deviations from a regular circle on the Cole-Cole diagram. Presented experimental observations are essentially important for the theoretical explanation of relaxation processes in analyzed organic - inorganic compound crystallizing in a perovskite-like topology and may provide new perspective on the fundamental aspect of relaxation response in "diammonium" series.

Supersonic plasma beams with controlled speed generated by the alternative low power hybrid ion engine (ALPHIE) for space propulsion

NASA Astrophysics Data System (ADS)

Conde, L.; Domenech-Garret, J. L.; Donoso, J. M.; Damba, J.; Tierno, S. P.; Alamillo-Gamboa, E.; Castillo, M. A.

2017-12-01

The characteristics of supersonic ion beams from the alternative low power hybrid ion engine (ALPHIE) are discussed. This simple concept of a DC powered plasma accelerator that only needs one electron source for both neutral gas ionization and ion beam neutralization is also examined. The plasma production and space charge neutralization processes are thus coupled in this plasma thruster that has a total DC power consumption of below 450 W, and uses xenon or argon gas as a propellant. The operation parameters of the plasma engine are studied in the laboratory in connection with the ion energy distribution function obtained with a retarding-field energy analyzer. The ALPHIE plasma beam expansion produces a mesothermal plasma flow with two-peaked ion energy distribution functions composed of low and high speed ion groups. The characteristic drift velocities of the fast ion groups, in the range 36.6-43.5 Km/s, are controlled by the acceleration voltage. These supersonic speeds are higher than the typical ion sound velocities of the low energy ion group produced by the expansion of the plasma jet. The temperatures of the slow ion population lead to ion Debye lengths longer than the electron Debye lengths. Furthermore, the electron impact ionization can coexist with collisional ionization by fast ions downstream the grids. Finally, the performance characteristics and comparisons with other plasma accelerator schemes are also discussed.

Unified phonon-based approach to the thermodynamics of solid, liquid and gas states

NASA Astrophysics Data System (ADS)

Bolmatov, Dima; Zav'yalov, Dmitry; Zhernenkov, Mikhail; Musaev, Edvard T.; Cai, Yong Q.

2015-12-01

We introduce a unified approach to states of matter (solid, liquid and gas) and describe the thermodynamics of the pressure-temperature phase diagram in terms of phonon excitations. We derive the effective Hamiltonian with low-energy cutoff in two transverse phonon polarizations (phononic band gaps) by breaking the symmetry in phonon interactions. Further, we construct the statistical mechanics of states of aggregation employing the Debye approximation. The introduced formalism covers the Debye theory of solids, the phonon theory of liquids, and thermodynamic limits such as the Dulong-Petit thermodynamic limit (cV = 3kB), the ideal gas limit (cV =3/2 kB) and the new thermodynamic limit (cV = 2kB), dubbed here the Frenkel line thermodynamic limit. We discuss the phonon propagation and localization effects in liquids above and below the Frenkel line, and explain the "fast sound" phenomenon. As a test for our theory we calculate velocity-velocity autocorrelation and pair distribution functions within the Green-Kubo formalism. We show the consistency between dynamics of phonons and pair correlations in the framework of the unified approach. New directions towards advancements in phononic band gaps engineering, hypersound manipulation technologies and exploration of exotic behaviour of fluids relevant to geo- and planetary sciences are discussed. The presented results are equally important both for practical implications and for fundamental research.

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.

Breakdown of the Debye polarization ansatz at protein-water interfaces

NASA Astrophysics Data System (ADS)

Fernández Stigliano, Ariel

2013-06-01

The topographical and physico-chemical complexity of protein-water interfaces scales down to the sub-nanoscale range. At this level of confinement, we demonstrate that the dielectric structure of interfacial water entails a breakdown of the Debye ansatz that postulates the alignment of polarization with the protein electrostatic field. The tendencies to promote anomalous polarization are determined for each residue type and a particular kind of structural defect is shown to provide the predominant causal context.

Modelling magnetic reconnection events relevant for solar physics with the new Energy Conserving Moment Implicit Method

NASA Astrophysics Data System (ADS)

Boella, Elisabetta; Herrero-Gonzalez, Diego; Innocenti, Maria Elena; Bemporad, Alessandro; Lapenta, Giovanni

2017-04-01

Fully kinetic simulations of magnetic reconnection events in the solar environment are especially challenging due to the extreme range of spatial and temporal scales that characterises them. As one moves from the photosphere to the chromosphere and the corona, the temperature increases from sub eV to 10-100 eV, while the mass density decreases from 10-4 to 10-12 kg/m3 and further. The intrinsic scales of kinetic reconnection (inertial length and gyroradius) are tremendously smaller than the maximum resolution available in observations. Furthermore, no direct information is available on the size of reconnection regions, plasmoids and reconnection fronts, while observations suggest that the process can cascade down to very small scale te{Bemporad}. Resolving the electron and ion scales while simulating a sufficiently large domain is a great challenge facing solar modelling. An especially challenging aspect is the need to consider the Debye length. The very low temperature of the electrons and the large spatial and temporal scales make these simulations hard to implement within existing Particle in Cell (PIC) methods. The limit is the ratio of the grid spacing to the Debye length. PIC methods show good stability and energy conservation when the grid does not exceed the Debye length too much. Semi-implicit methods te{Brackbill, Langdon} improve on this point. Only the recently developed fully energy conserving implicit methods have solved the problem te{Markidis, Chen}, but at a high computational cost. Very recently, we have developed an efficient new semi-implicit algorithm, which has been proven to conserve energy exactly to machine precision te{Lapenta}. In this work, we illustrate the main steps that enabled this great breakthrough and report the implementation on a new massively parallel three dimensional PIC code, called ECsim te{Lapenta2}. The new approach is applied to the problem of reconnection in the solar environment. We compare results of a simple 2D configuration similar to the so-called GEM challenge for different ranges of electron temperature, density and magnetic field, relative to different distances from the photosphere, demonstrating the capability of the new code. Finally, we report on the first results (to the authors' knowledge) of realistic magnetic 3D reconnection simulations in the solar environment, considering a large domain sufficient to describe the interaction of large scale dynamics with the reconnection process. A. Bemporad, ApJ 689, 572 (2008). J.U. Brackbill and D.W. Forslund, J. Comput. Phys. 46, 271 (1982). A. Langdon et al., J. Comput. Phys. 51, 107 (1983). S. Markidis and G. Lapenta, J. Comput. Phys. 230, 7037 (2011). G. Chen et al., J. Comput. Phys. 230, 7018 (2011). G. Lapenta, arXiv preprint arXiv:1602.06326 (2016). G. Lapenta et al., arXiv preprint arXiv:1612.08289 (2016).

Generalized Bose-Einstein Condensation in Superconductivity

NASA Astrophysics Data System (ADS)

de Llano, Manuel

2011-03-01

Unification of the BCS and the Bose-Einstein condensation (BEC) theories is surveyed in detail via a generalized BEC (GBEC) finite-temperature statistical formalism. Its major difference with BCS theory is that it can be diagonalized exactly. Under specified conditions it yields the precise BCS gap equation for all temperatures as well as the precise BCS zero-temperature condensation energy for all couplings, thereby suggesting that a BCS condensate is a BE condensate in a ternary mixture of kinematically independent unpaired electrons coexisting with equally proportioned weakly-bound two-electron and two-hole Cooper pairs. Without abandoning the electron-phonon mechanism in moderately weak coupling it suffices, in principle, to reproduce the unusually high values of Tc (in units of the Fermi temperature TF) of 0.01-0.05 empirically reported in the so-called "exotic" superconductors of the Uemura plot, including cuprates, in contrast to the low values of Tc/TF ≤ 10-3 roughly reproduced by BCS theory for conventional (mostly elemental) superconductors. Replacing the characteristic phonon-exchange Debye temperature by a characteristic magnon-exchange one more than twice in size can lead to a simple interaction model associated with spin-fluctuation-mediated pairing.

Generalized Bose-Einstein Condensation in Superconductivity

NASA Astrophysics Data System (ADS)

de Llano, Manuel

Unification of the BCS and the Bose-Einstein condensation (BEC) theories is surveyed in detail via a generalized BEC (GBEC) finite-temperature statistical formalism. Its major difference with BCS theory is that it can be diagonalized exactly. Under specified conditions it yields the precise BCS gap equation for all temperatures as well as the precise BCS zero-temperature condensation energy for all couplings, thereby suggesting that a BCS condensate is a BE condensate in a ternary mixture of kinematically independent unpaired electrons coexisting with equally proportioned weakly-bound two-electron and two-hole Cooper pairs. Without abandoning the electron-phonon mechanism in moderately weak coupling it suffices, in principle, to reproduce the unusually high values of Tc (in units of the Fermi temperature TF) of 0.01-0.05 empirically reported in the so-called "exotic" superconductors of the Uemura plot, including cuprates, in contrast to the low values of Tc/TF ≤ 10-3 roughly reproduced by BCS theory for conventional (mostly elemental) superconductors. Replacing the characteristic phonon-exchange Debye temperature by a characteristic magnon-exchange one more than twice in size can lead to a simple interaction model associated with spin-fluctuation-mediated pairing.

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

NASA Astrophysics Data System (ADS)

Liu, Zhong-Li

2015-06-01

The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

Origin of the magnetic transition at 100 K in ɛ-Fe2O3 nanoparticles studied by x-ray absorption fine structure spectroscopy

NASA Astrophysics Data System (ADS)

López-Sánchez, J.; Muñoz-Noval, A.; Castellano, C.; Serrano, A.; del Campo, A.; Cabero, M.; Varela, M.; Abuín, M.; de la Figuera, J.; Marco, J. F.; Castro, G. R.; Rodríguez de la Fuente, O.; Carmona, N.

2017-12-01

The current study unveils the structural origin of the magnetic transition of the ɛ-Fe2O3 polymorph from an incommensurate magnetic order to a collinear ferrimagnetic state at low temperature. The high crystallinity of the samples and the absence of other iron oxide polymorphs have allowed us to carry out temperature-dependent x-ray absorption fine structure spectroscopy experiments out. The deformation of the structure is followed by the Debye-Waller factor for each selected Fe-O and Fe-Fe sub-shell. For nanoparticle sizes between 7 and 15 nm, the structural distortions between the Fete and Fe-D1oc sites are localized in a temperature range before the magnetic transition starts. On the contrary, the inherent interaction between the other sub-shells (named Fe-O1,2 and Fe-Fe1) provokes cooperative magneto-structural changes in the same temperature range. This means that the Fete with Fe-D1oc polyhedron interaction seems to be uncoupled with temperature dealing with these nanoparticle sizes wherein the structural distortions are likely moderate due to surface effects.

Elastic Properties across the y→α Volume Collapse in Cerium versus Pressure and Temperature

DOE PAGES

Lipp, M. J.; Jenei, Zs.; Cynn, H.; ...

2017-10-31

Here, the longitudinal and transverse sound speeds, c L and c T, of polycrystalline cerium were measured isothermally vs pressure up to the critical temperature across the iso-structural γ-α volume collapse (VC) phase transition. We deduce values for the adiabatic bulk modulus BS, the shear modulus G = ρc T 2, the Poisson’s ratio ν and the Debye temperature, θ D(p). We find that the elastic constant C 12 is solely responsible for the decrease of B S with pressure towards the VC at RT. With increasing temperature, the lattice contribution ΔS vib(γ→α) to the total entropy change across themore » VC decreases more rapidly to zero than the total entropy itself suggesting that another mechanism, possibly disorder, assists in stabilizing the γ-phase entropically against the α-phase. Also, with increasing temperature, the Poisson’s ratio becomes negative near the VC transition, meaning that cerium metal takes on auxetic characteristics over a small pressure range. At the critical point the Poisson’s ratio ought to be -1, since the isothermal bulk modulus vanishes and the shear modulus remains nonzero.« less

Elastic Properties across the y→α Volume Collapse in Cerium versus Pressure and Temperature

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

Lipp, M. J.; Jenei, Zs.; Cynn, H.

Here, the longitudinal and transverse sound speeds, c L and c T, of polycrystalline cerium were measured isothermally vs pressure up to the critical temperature across the iso-structural γ-α volume collapse (VC) phase transition. We deduce values for the adiabatic bulk modulus BS, the shear modulus G = ρc T 2, the Poisson’s ratio ν and the Debye temperature, θ D(p). We find that the elastic constant C 12 is solely responsible for the decrease of B S with pressure towards the VC at RT. With increasing temperature, the lattice contribution ΔS vib(γ→α) to the total entropy change across themore » VC decreases more rapidly to zero than the total entropy itself suggesting that another mechanism, possibly disorder, assists in stabilizing the γ-phase entropically against the α-phase. Also, with increasing temperature, the Poisson’s ratio becomes negative near the VC transition, meaning that cerium metal takes on auxetic characteristics over a small pressure range. At the critical point the Poisson’s ratio ought to be -1, since the isothermal bulk modulus vanishes and the shear modulus remains nonzero.« less

Ultrasonic Investigations on Polonides of Ba, Ca, and Pb

NASA Astrophysics Data System (ADS)

Singh, Devraj; Bhalla, Vyoma; Bala, Jyoti; Wadhwa, Shikha

2017-10-01

The temperature-dependent mechanical and ultrasonic properties of barium, calcium, and lead polonides (BaPo, CaPo, and PbPo) were investigated in the temperature range 100-300 K. The second- and third-order elastic constants (SOECs and TOECs) were computed using Coulomb and Born-Mayer potential and these in turn have been used to estimate other secondary elastic properties such as strength, anisotropy, microhardness, etc. The theoretical approach followed the prediction that BaPo, CaPo, and PbPo are brittle in nature. PbPo is found to be the hardest amongst the chosen compounds. Further the SOECs and TOECs are applied to determine ultrasonic velocities, Debye temperature, and acoustic coupling constants along <100>, <110>, and <111> orientations at room temperature. Additionally thermal conductivity has been computed using Morelli and Slack's approach along different crystallographic directions at room temperature. Finally ultrasonic attenuation due to phonon-phonon interaction and thermoelastic relaxation mechanisms has been computed for BaPo, CaPo, and PbPo. The behaviour of these compounds is similar to that of semi-metals with thermal relaxation time of the order 10-11 s. The present computation study is reasonably in agreement with the available theoretical data for the similar type of materials.

Electron-lattice energy relaxation in laser-excited thin-film Au-insulator heterostructures studied by ultrafast MeV electron diffraction.

PubMed

Sokolowski-Tinten, K; Shen, X; Zheng, Q; Chase, T; Coffee, R; Jerman, M; Li, R K; Ligges, M; Makasyuk, I; Mo, M; Reid, A H; Rethfeld, B; Vecchione, T; Weathersby, S P; Dürr, H A; Wang, X J

2017-09-01

We apply time-resolved MeV electron diffraction to study the electron-lattice energy relaxation in thin film Au-insulator heterostructures. Through precise measurements of the transient Debye-Waller-factor, the mean-square atomic displacement is directly determined, which allows to quantitatively follow the temporal evolution of the lattice temperature after short pulse laser excitation. Data obtained over an extended range of laser fluences reveal an increased relaxation rate when the film thickness is reduced or the Au-film is capped with an additional insulator top-layer. This behavior is attributed to a cross-interfacial coupling of excited electrons in the Au film to phonons in the adjacent insulator layer(s). Analysis of the data using the two-temperature-model taking explicitly into account the additional energy loss at the interface(s) allows to deduce the relative strength of the two relaxation channels.

Thermal expansion in dispersion-bound molecular crystals

DOE PAGES

Ko, Hsin -Yu; DiStasio, Robert A.; Santra, Biswajit; ...

2018-05-18

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermalmore » expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.« less

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

NASA Astrophysics Data System (ADS)

Suetin, D. V.; Shein, I. R.

2018-02-01

Ab initio calculations were used to study the properties of a series of hexagonal (Fe2N-like) subcarbides M2C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young's modulus, compressibility, Pugh's indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E form are positive with respect to a mixture of d-metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.

On the significance of including the thermal motion of ions in determining the ion distribution behind a satellite

NASA Technical Reports Server (NTRS)

Samir, U.; Widjaja, D.

1981-01-01

A comparative investigation concerning the spatial distribution of ions in the wake of small bodies was conducted using the theoretical wake models of Call (1969) and Parker (1976). Results for bodies with radius/ambient Debye length ratios of 2 and 5, with an electron temperature equal to the ambient electron temperature, and for the ionic Mach numbers S = 2, 4, 6, 8 are presented. Since the main physical difference between the models is in the consideration of the thermal motion of ions (Parker) versus ignoring this component (Call), a comparison between the models yields the quantitative significance of this component in determining the distribution of ions in the wake of artificial satellites. The application of this result to future experiments to be conducted on board the Spacelab and for any other large space platform in the area of space plasma physics is mentioned.

Effect on Ammonium Bromide in dielectric behavior based Alginate Solid Biopolymer electrolytes

NASA Astrophysics Data System (ADS)

Fuzlin, A. F.; Rasali, N. M. J.; Samsudin, A. S.

2018-04-01

This paper present the development of solid biopolymer electrolytes (SBEs) system which has been accomplished by incorporating various composition of ionic dopant namely ammonium bromide (NH4Br) with alginate solution casting method. The prepared sample of SBEs has been analyzed via electrical impedance spectroscopy (EIS) showed that the ionic conductivity at room temperature was increased from 4.67 x 10-7 S cm-1 for un-doped sample to optimum value at 4.41 x 10-5 S cm-1 for composition of 20 wt. % NH4Br. The SBEs system was found to obey the Arrhenius characteristics with R2~1where all sample is thermally activated when increasing temperature. The dielectric behavior of the alginate-NH4Br SBEs system were measured using complex permittivity (ε*) and complex electrical modulus (M*) and shown the non-debye behavior where no single relaxation was found for present SBEs system.

First-principles study of the elastic and thermodynamic properties of CaSiO(3) perovskite.

PubMed

Liu, Z J; Sun, X W; Chen, Q F; Cai, L C; Wu, H Y; Ge, S H

2007-06-20

The thermodynamic and elastic properties of CaSiO(3) perovskite are investigated at high pressures and temperatures using the plane wave pseudopotential method within the local density approximation. The athermal elastic moduli of CaSiO(3) perovskite are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with available experimental data at high pressure, and compare favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the elastic anisotropy drops rapidly with the increase of pressure initially, and then decreases more slowly at higher pressures. The thermodynamic properties of CaSiO(3) perovskite are predicted using the quasi-harmonic Debye model for the first time; the heat capacity and the thermal expansion coefficient agree with the observed values at ambient conditions and the other calculations at high pressures and temperatures.

Thermal expansion in dispersion-bound molecular crystals

NASA Astrophysics Data System (ADS)

Ko, Hsin-Yu; DiStasio, Robert A.; Santra, Biswajit; Car, Roberto

2018-05-01

We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2 % of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈40 % more than classical thermal expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. When predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.

Stress-induced modification of the boson peak scaling behavior.

PubMed

Corezzi, Silvia; Caponi, Silvia; Rossi, Flavio; Fioretto, Daniele

2013-11-21

The scaling behavior of the so-called boson peak in glass-formers and its relation to the elastic properties of the system remains a source of controversy. Here the boson peak in a binary reactive mixture is measured by Raman scattering (i) on cooling the unreacted mixture well below its glass-transition temperature and (ii) after quenching to very low temperature the mixture at different times during isothermal polymerization. We find that the scaling behavior of the boson peak with the properties of the elastic medium - as measured by the Debye frequency - holds for states in which the elastic moduli follow a generalized Cauchy-like relationship, and breaks down in coincidence with the departure from this relation. A possible explanation is given in terms of the development of long-range stresses in glasses. The present study provides new insight into the boson peak behavior and is able to reconcile the apparently conflicting results presented in literature.

Electron-lattice energy relaxation in laser-excited thin-film Au-insulator heterostructures studied by ultrafast MeV electron diffraction

PubMed Central

Sokolowski-Tinten, K.; Shen, X.; Zheng, Q.; Chase, T.; Coffee, R.; Jerman, M.; Li, R. K.; Ligges, M.; Makasyuk, I.; Mo, M.; Reid, A. H.; Rethfeld, B.; Vecchione, T.; Weathersby, S. P.; Dürr, H. A.; Wang, X. J.

2017-01-01

We apply time-resolved MeV electron diffraction to study the electron-lattice energy relaxation in thin film Au-insulator heterostructures. Through precise measurements of the transient Debye-Waller-factor, the mean-square atomic displacement is directly determined, which allows to quantitatively follow the temporal evolution of the lattice temperature after short pulse laser excitation. Data obtained over an extended range of laser fluences reveal an increased relaxation rate when the film thickness is reduced or the Au-film is capped with an additional insulator top-layer. This behavior is attributed to a cross-interfacial coupling of excited electrons in the Au film to phonons in the adjacent insulator layer(s). Analysis of the data using the two-temperature-model taking explicitly into account the additional energy loss at the interface(s) allows to deduce the relative strength of the two relaxation channels. PMID:28795080

Thermal expansion in dispersion-bound molecular crystals

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

Ko, Hsin -Yu; DiStasio, Robert A.; Santra, Biswajit

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermalmore » expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.« less

Physical properties of high performance fluoride ion conductor BaSnF4 thin films by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Patro, L. N.; Ravi Chandra Raju, N.; Meher, S. R.; Kamala Bharathi, K.

2013-09-01

This article presents the results on the growth and characterization of BaSnF4 thin films on glass substrates prepared by pulsed laser deposition technique. The structural results of BaSnF4 thin film carried out by glancing angle X-ray diffraction technique indicates the formation of the film with similar structure (tetragonal, P4/nmm) to the bulk target material. The absorption coefficient and band gap of the film is determined by suitable analysis of the transmittance spectra. The transport properties of the thin films are studied using impedance spectroscopy in the temperature range of 323-573 K. The frequency-dependent imaginary part of impedance plot shows that the conductivity relaxation is non-Debye in nature. The scaling behavior of the imaginary part of impedance at various frequencies indicates temperature-independent relaxation behavior.

On thermal corrections to near-threshold annihilation

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

Kim, Seyong; Laine, M., E-mail: skim@sejong.ac.kr, E-mail: laine@itp.unibe.ch

2017-01-01

We consider non-relativistic ''dark'' particles interacting through gauge boson exchange. At finite temperature, gauge exchange is modified in many ways: virtual corrections lead to Debye screening; real corrections amount to frequent scatterings of the heavy particles on light plasma constituents; mixing angles change. In a certain temperature and energy range, these effects are of order unity. Taking them into account in a resummed form, we estimate the near-threshold spectrum of kinetically equilibrated annihilating TeV scale particles. Weakly bound states are shown to 'melt' below freeze-out, whereas with attractive strong interactions, relevant e.g. for gluinos, bound states boost the annihilation ratemore » by a factor 4 ... 80 with respect to the Sommerfeld estimate, thereby perhaps helping to avoid overclosure of the universe. Modestly non-degenerate dark sector masses and a way to combine the contributions of channels with different gauge and spin structures are also discussed.« less

Identification of structural relaxation in the dielectric response of water

DOE PAGES

Hansen, Jesper S.; Kisliuk, Alexander; Sokolov, Alexei P.; ...

2016-06-09

One century ago pioneering dielectric results obtained for water and n-alcohols triggered the advent of molecular rotation diffusion theory considered by Debye to describe the primary dielectric absorption in these liquids. Here, comparing dielectric, viscoelastic, and light scattering results, we unambiguously demonstrate that the structural relaxation appears only as a high-frequency shoulder in the dielectric spectra of water. In contrast, the main dielectric peak is related to a supramolecular structure, analogous to the Debye-like peak observed in monoalcohols.

Importance of the Debye Screening Length on Nanowire Field Effect Transistor Sensors

PubMed Central

Stern, Eric; Wagner, Robin; Sigworth, Fred J.; Breaker, Ronald; Fahmy, Tarek M.; Reed, Mark A.

2009-01-01

Nanowire field effect transistors (NW-FETs) can serve as ultrasensitive detectors for label-free reagents. The NW-FET sensing mechanism assumes a controlled modification in the local channel electric field created by the binding of charged molecules to the nanowire surface. Careful control of the solution Debye length is critical for unambiguous selective detection of macromolecules. Here we show the appropriate conditions under which the selective binding of macromolecules is accurately sensed with NW-FET sensors. PMID:17914853

Detection beyond Debye's length with an electrolyte-gated organic field-effect transistor.

PubMed

Palazzo, Gerardo; De Tullio, Donato; Magliulo, Maria; Mallardi, Antonia; Intranuovo, Francesca; Mulla, Mohammad Yusuf; Favia, Pietro; Vikholm-Lundin, Inger; Torsi, Luisa

2015-02-04

Electrolyte-gated organic field-effect transistors are successfully used as biosensors to detect binding events occurring at distances from the transistor electronic channel that are much larger than the Debye length in highly concentrated solutions. The sensing mechanism is mainly capacitive and is due to the formation of Donnan's equilibria within the protein layer, leading to an extra capacitance (CDON) in series to the gating system. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Importance of the Debye screening length on nanowire field effect transistor sensors.

PubMed

Stern, Eric; Wagner, Robin; Sigworth, Fred J; Breaker, Ronald; Fahmy, Tarek M; Reed, Mark A

2007-11-01

Nanowire field effect transistors (NW-FETs) can serve as ultrasensitive detectors for label-free reagents. The NW-FET sensing mechanism assumes a controlled modification in the local channel electric field created by the binding of charged molecules to the nanowire surface. Careful control of the solution Debye length is critical for unambiguous selective detection of macromolecules. Here we show the appropriate conditions under which the selective binding of macromolecules is accurately sensed with NW-FET sensors.

Charged plate in asymmetric electrolytes: One-loop renormalization of surface charge density and Debye length due to ionic correlations.

PubMed

Ding, Mingnan; Lu, Bing-Sui; Xing, Xiangjun

2016-10-01

Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m:-n electrolyte. A perturbation series is developed in terms of g=4πκb, where band1/κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m≠n), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

Low-energy electron elastic scattering and impact ionization with hydrogenlike helium in Debye plasmas

NASA Astrophysics Data System (ADS)

Li, Jun; Zhang, Song Bin; Ye, Bang Jiao; Wang, Jian Guo; Janev, R. K.

2017-09-01

Low-energy electron elastic scattering and impact ionization with hydrogenlike helium in Debye plasmas have been investigated by employing the exterior complex scaling method. The interactions between charged particles in the plasmas have been represented by Debye-Hückel potentials. The 1 s -1 s elastic collision strengths below the n =2 excitation threshold of He+ dominated by resonance structures are calculated for different screening lengths. As the screening strength increases, the resonance peaks studied [2(1,0) 2 +1Se,3Po,1De , and 2(0,1) 2 +1Po] exhibit blueshifts and then redshifts with a further increase of the screening strength, which results in dramatic changes of the collision strengths. It is found that these dynamic variation features of the resonances are related to the changes of energy levels of He+ in the screened potential and geometric configurations of resonances. Triple-differential-ionization cross sections in coplanar geometries at 6-Ry incident electron energy are also reported, significant changes are observed with varying screening length.

The Electrostatic Screening Length in Concentrated Electrolytes Increases with Concentration.

PubMed

Smith, Alexander M; Lee, Alpha A; Perkin, Susan

2016-06-16

According to classical electrolyte theories interactions in dilute (low ion density) electrolytes decay exponentially with distance, with the Debye screening length the characteristic length scale. This decay length decreases monotonically with increasing ion concentration due to effective screening of charges over short distances. Thus, within the Debye model no long-range forces are expected in concentrated electrolytes. Here we reveal, using experimental detection of the interaction between two planar charged surfaces across a wide range of electrolytes, that beyond the dilute (Debye-Hückel) regime the screening length increases with increasing concentration. The screening lengths for all electrolytes studied-including aqueous NaCl solutions, ionic liquids diluted with propylene carbonate, and pure ionic liquids-collapse onto a single curve when scaled by the dielectric constant. This nonmonotonic variation of the screening length with concentration, and its generality across ionic liquids and aqueous salt solutions, demonstrates an important characteristic of concentrated electrolytes of substantial relevance from biology to energy storage.

Charged particle layers in the Debye limit.

PubMed

Golden, Kenneth I; Kalman, Gabor J; Kyrkos, Stamatios

2002-09-01

We develop an equivalent of the Debye-Hückel weakly coupled equilibrium theory for layered classical charged particle systems composed of one single charged species. We consider the two most important configurations, the charged particle bilayer and the infinite superlattice. The approach is based on the link provided by the classical fluctuation-dissipation theorem between the random-phase approximation response functions and the Debye equilibrium pair correlation function. Layer-layer pair correlation functions, screened and polarization potentials, static structure functions, and static response functions are calculated. The importance of the perfect screening and compressibility sum rules in determining the overall behavior of the system, especially in the r--> infinity limit, is emphasized. The similarities and differences between the quasi-two-dimensional bilayer and the quasi-three-dimensional superlattice are highlighted. An unexpected behavior that emerges from the analysis is that the screened potential, the correlations, and the screening charges carried by the individual layers exhibit a marked nonmonotonic dependence on the layer separation.

Angular Distribution and Linear Polarization of X-ray Radiation Resulting from Electron Impact Excitation of Highly Charged Ions in Debye Plasmas

NASA Astrophysics Data System (ADS)

Chen, Zhanbin

2018-05-01

Plasma-screening effects on the 1s _{1/2} → 2l (l = s , p ) and 1s _{1/2} → 3d _{3/2} electron-impact excitation of highly charged ions are investigated, together with their subsequent radiative decay. The analysis is performed based on the multi-configuration Dirac-Fock method and the fully relativistic distorted-wave method incorporating the Debye-Hückel potential. To explore the nature of the effects, calculations are carried out based on detailed analyses of the integrated total and magnetic sublevel cross sections, the alignment parameters, the linear polarizations, and the angular distribution of the X-ray photoemission, as well as on corresponding data calculated in various Debye lengths/environments, taking the 2p _{3/2}→ 1s _{1/2} and 3d _{3/2}→ 1s _{1/2} characteristic lines of H-like Fe^{25+} ion as an example. The present results are compared with experimental data and other theoretical predictions where available.

Slow dielectric response of Debye-type in water and other hydrogen bonded liquids

NASA Astrophysics Data System (ADS)

Jansson, Helén; Bergman, Rikard; Swenson, Jan

2010-05-01

The slow dynamics of some hydrogen bonded glass-forming liquids has been investigated by broadband dielectric spectroscopy. We show that the polyalcohols glycerol, xylitol, and sorbitol, and mixtures of glycerol and water, and in fact, even pure water exhibit a process of Debye character at longer time-scales than the glass transition and viscosity related α-relaxation. Even if it is less pronounced, this process displays many similarities to the well-studied Debye-like process in monoalcohols. It can be observed in both the negative derivative of the real part of the permittivity or in the imaginary part of the permittivity, if the conductivity contribution is reduced. In the present study the conductivity contribution has been suppressed by use of a thin Teflon film placed between the sample and one of the electrodes. The new findings might have important implications for the structure and dynamics of hydrogen bonded liquids in general, and for water in particular.

Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations

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

Tao, Xiaoma; Computational Alloy Design Group, IMDEA Materials Institute, Getafe, Madrid 28906; Wang, Ziru

2016-05-15

The phase stability, electronic and mechanical properties of Ce–Pb intermetallics have been investigated by using first-principles calculations. Five stable and four metastable phases of Ce–Pb intermetallics were verified. Among them, CePb{sub 2} has been confirmed as HfGa{sub 2}-type structure. For Ce{sub 5}Pb{sub 3}, the high pressure phase transformation from D8{sub m} to D8{sub 8} with trivalent Ce has been predicted to occur at P=1.2 GPa and a high temperature phase transformation has been predicted from D8{sub m} to D8{sub 8} with tetravalent Ce at 531.5 K. The calculated lattice constants of the five stable phases are in good agreement withmore » experimental values. The electronic density of states, charge density and electron localization function of Ce{sub 3}Pb have been calculated, which indicated that the Ce and Pb show ionic behavior. The polycrystalline bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also estimated from the calculated single crystalline elastic constants. All of the calculated elastic constants satisfy mechanical stability criteria. The microhardness and mechanical anisotropy are predicted. The anisotropic nature of the Ce–Pb intermetallic compounds are demonstrated by the three-dimensional orientation dependent surfaces of Young's moduli and linear compressibility are also demonstrated. The longitudinal, transverse and average sound velocities and the Debye temperatures are also obtained in this work. The Ce{sub 3}Pb has the largest Debye temperature of 192.6 K, which means the Ce{sub 3}Pb has a highest melting point and high thermal conductivity than other compounds. - Graphical abstract: The convex hull plots of the enthalpies of formation for Ce–Pb binary systems calculated at 0 K. - Highlights: • The five stable and four metastable phases in the Ce–Pb binary system were predicted. • The crystal structure of CePb{sub 2} has been confirmed as HfGa{sub 2}-type.« less

Fluctuation conductivity of oxygen underdoped YBa2Cu3O7-δ single crystals

NASA Astrophysics Data System (ADS)

Vovk, R. V.; Khadzhai, G. Ya.; Goulatis, I. L.; Chroneos, A.

2014-03-01

The electrical resistance in the range of ТC-300 K in the layer planes of YВа2Сu3О7-δ single crystals with a range of oxygen deficiency (providing a range of TC from 78 to 92 K) was investigated. The experimental data is approximated by an expression that accounts for the scattering of electrons on phonons, as well as on defects and the fluctuation conductivity in a 3-D model of the Aslamazov-Larkin theory. According to this approximation, depending upon the oxygen deficiency, the Debye temperature varies from 245 to 400 K, coherence length ξС(0)≈0.5 Å.

Effect of double layers on magnetosphere-ionosphere coupling

NASA Technical Reports Server (NTRS)

Lysak, Robert L.; Hudson, Mary K.

1987-01-01

The dynamic aspects of auroral current structures are reviewed with emphasis on consequences for models of microscopic turbulence (MT). A number of models of MT are introduced into a large-scale model of Alfven wave propagation to determine the effect of various models on the overall structure of auroral currents. The effect of a double layer (DL) electric field which scales with the plasma temperature and the Debye length is compared with the effect of anomalous resistivity due to electrostatic ion cyclotron turbulence in which the electric field scales with the magnetic field strength. It is shown that the DL model is less diffusive than the resistive model, indicating the possibility of narrow intense current structures.

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.

On the Nature of Disorder in Solid 4He

NASA Astrophysics Data System (ADS)

Krainyukova, N. V.

2010-02-01

We apply a modified Debye approach to calculate the Gibbs free energy for different structural phases and crystallite sizes in 4He. Atoms are assumed to interact via the Aziz potential. We have found that some intermediate (between hcp and bcc) phase predicted previously is more favorable than hcp at low temperatures and for small sizes. We show that it can exist in a wide pressure range up to 60 bar in 4He for crystallite sizes about 3,000 atoms. For larger sizes (10,000 atoms or more) this phase becomes unfavorable. In multidomain structures the intermediate phase competes with hcp and metastable fcc that can be a reason for disorder in solid 4He.

Critical role of electron heat flux on Bohm criterion

DOE PAGES

Tang, Xianzhu; Guo, Zehua

2016-12-05

Bohm criterion, originally derived for an isothermal-electron and cold-ion plasma, is often used as a rule of thumb for more general plasmas. Here, we establish a more precise determination of the Bohm criterion that are quantitatively useful for understanding and modeling collisional plasmas that still have collisional mean-free-path much greater than plasma Debye length. Specifically, it is shown that electron heat flux, rather than the isothermal electron assumption, is what sets the Bohm speed to bemore » $$\\sqrt{k_B(T_e||+3T_i||)/m_i}$$ with T e,i∥ the electron and ion parallel temperature at the sheath entrance and m i the ion mass.« less

Influences of pressure on methyl group, elasticity, sound velocity and sensitivity of solid nitromethane

NASA Astrophysics Data System (ADS)

Zhong, Mi; Liu, Qi-Jun; Qin, Han; Jiao, Zhen; Zhao, Feng; Shang, Hai-Lin; Liu, Fu-Sheng; Liu, Zheng-Tang

2017-06-01

First-principles calculations were employed to investigate the influences of pressure on methyl group, elasticity, sound velocity and sensitivity of solid nitromethane. The obtained structural parameters based on the GGA-PB E +G calculations are in good agreement with theoretical and experimental data. The rotation of methyl group appears under pressure, which influences the mechanical, thermal properties and sensitivity of solid NM. The anisotropy of elasticity, sound velocity and Debye temperature under pressure have been shown, which are related to the thermal properties of solid NM. The enhanced sensitivity with the increasing pressure has been discussed and the change of the most likely transition path is associated with methyl group.

Thermal conductivity of Ho2Ti2O7 along the [111] direction.

PubMed

Toews, W H; Zhang, Songtian S; Ross, K A; Dabkowska, H A; Gaulin, B D; Hill, R W

2013-05-24

Thermal transport measurements have been made on the spin-ice material Ho(2)Ti(2)O(7) in an applied magnetic field with both the heat current and the field parallel to the [111] direction for temperatures from 50 mK to 1.2 K. A large magnetic field >6 T is applied to suppress the magnetic contribution to the thermal conductivity in order to extract the lattice conductivity. The low field thermal conductivity thus reveals a magnetic field dependent contribution to the conductivity which both transfers heat and scatters phonons. We interpret these magnetic excitations as monopolelike excitations and describe their behavior via existing Debye-Hückel theory.

Critical role of electron heat flux on Bohm criterion

NASA Astrophysics Data System (ADS)

Tang, Xian-Zhu; Guo, Zehua

2016-12-01

Bohm criterion, originally derived for an isothermal-electron and cold-ion plasma, is often used as a rule of thumb for more general plasmas. Here, we establish a more precise determination of the Bohm criterion that are quantitatively useful for understanding and modeling collisional plasmas that still have collisional mean-free-path much greater than plasma Debye length. Specifically, it is shown that electron heat flux, rather than the isothermal electron assumption, is what sets the Bohm speed to be √{ k B ( T e ∥ + 3 T i ∥ ) / m i } with T e , i ∥ the electron and ion parallel temperature at the sheath entrance and mi the ion mass.

Dielectric Measurements on Sol-Gel Derived Titania Films

NASA Astrophysics Data System (ADS)

Capan, Rifat; Ray, Asim K.

2017-11-01

Alternating current (AC) impedance measurements were performed on 37 nm thick nanostructured sol-gel derived anatase titania films on ultrasonically cleaned (100) p-silicon substrates at temperatures T ranging from 100 K to 300 K over a frequency range between 20 Hz and 1 MHz. The frequency-dependent behavior of the AC conductivity σ ac( f, T) obeys the universal power law, and the values of the effective hopping barrier and hopping distance were found to be 0.79 eV and 6.7 × 10-11 m from an analysis due to the correlated barrier-hopping model. The dielectric relaxation was identified as a thermally activated non-Debye process involving an activation energy of 41.5 meV.

Thermal expansion of quaternary nitride coatings

NASA Astrophysics Data System (ADS)

Tasnádi, Ferenc; Wang, Fei; Odén, Magnus; Abrikosov, Igor A.

2018-04-01

The thermal expansion coefficient of technologically relevant multicomponent cubic nitride alloys are predicted using the Debye model with ab initio elastic constants calculated at 0 K and an isotropic approximation for the Grüneisen parameter. Our method is benchmarked against measured thermal expansion of TiN and Ti(1-x)Al x N as well as against results of molecular dynamics simulations. We show that the thermal expansion coefficients of Ti(1-x-y)X y Al x N (X  =  Zr, Hf, Nb, V, Ta) solid solutions monotonously increase with the amount of alloying element X at all temperatures except for Zr and Hf, for which they instead decrease for y≳ 0.5 .

Theoretical prediction of the structural properties of uranium chalcogenides under high pressure

NASA Astrophysics Data System (ADS)

Kapoor, Shilpa; Yaduvanshi, Namrata; Singh, Sadhna

2018-05-01

Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.

Vibron Solitons and Soliton-Induced Infrared Spectra of Crystalline Acetanilide

NASA Astrophysics Data System (ADS)

Takeno, S.

1986-01-01

Red-shifted infrared spectra at low temperatures of amide I (C=O stretching) vibrations of crystalline acetanilide measured by Careri et al. are shown to be due to vibron solitons, which are nonlinearity-induced localized modes of vibrons arising from their nonlinear interactions with optic-type phonons. A nonlinear eigenvalue equation giving the eigenfrequency of stationary solitons is solved approximately by introducing lattice Green's functions, and the obtained result is in good agreement with the experimental result. Inclusion of interactions with acoustic phonons yields the Debye-Waller factor in the zero-phonon line spectrum of vibron solitons, in a manner analogous to the case of impurity-induced localized harmonic phonon modes in alkali halides.

Molecular dynamics study of the melting curve of NiTi alloy under pressure

NASA Astrophysics Data System (ADS)

Zeng, Zhao-Yi; Hu, Cui-E.; Cai, Ling-Cang; Chen, Xiang-Rong; Jing, Fu-Qian

2011-02-01

The melting curve of NiTi alloy was predicted by using molecular dynamics simulations combining with the embedded atom model potential. The calculated thermal equation of state consists well with our previous results obtained from quasiharmonic Debye approximation. Fitting the well-known Simon form to our Tm data yields the melting curves for NiTi: 1850(1 + P/21.938)0.328 (for one-phase method) and 1575(1 + P/7.476)0.305 (for two-phase method). The two-phase simulations can effectively eliminate the superheating in one-phase simulations. At 1 bar, the melting temperature of NiTi is 1575 ± 25 K and the corresponding melting slope is 64 K/GPa.

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions.

PubMed

Rinne, Klaus F; Gekle, Stephan; Netz, Roland R

2014-12-07

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into different water solvation shells and ion-pair configurations, by this the spectral blue shift and the dielectric decrement of salt solutions with increasing salt concentration is demonstrated to be primarily caused by first-solvation shell water. With rising salt concentration the simulated spectra show more pronounced deviations from a single-Debye form and can be well described by a Cole-Cole fit, in quantitative agreement with experiments. Our spectral decomposition into ionic and different water solvation shell contributions does not render the individual contributions more Debye-like, this suggests the non-Debye-like character of the dielectric spectra of salt solutions not to be due to the superposition of different elementary relaxation processes with different relaxation times. Rather, the non-Debye-like character is likely to be an inherent spectral signature of solvation water around ions.

Effect of annealing temperatures on the electrical conductivity and dielectric properties of Ni1.5Fe1.5O4 spinel ferrite prepared by chemical reaction at different pH values

NASA Astrophysics Data System (ADS)

Aneesh Kumar, K. S.; Bhowmik, R. N.

2017-12-01

The electrical conductivity and dielectric properties of Ni1.5Fe1.5O4 ferrite has been controlled by varying the annealing temperature of the chemical routed samples. The frequency activated conductivity obeyed Jonscher’s power law and universal scaling suggested semiconductor nature. An unusual metal like state has been revealed in the measurement temperature scale in between two semiconductor states with different activation energy. The metal like state has been affected by thermal annealing of the material. The analysis of electrical impedance and modulus spectra has confirmed non-Debye dielectric relaxation with contributions from grains and grain boundaries. The dielectric relaxation process is thermally activated in terms of measurement temperature and annealing temperature of the samples. The hole hopping process, due to presence of Ni3+ ions in the present Ni rich ferrite, played a significant role in determining the thermal activated conduction mechanism. This work has successfully applied the technique of a combined variation of annealing temperature and pH value during chemical reaction for tuning electrical parameters in a wide range; for example dc limit of conductivity ~10-4-10-12 S cm-1, and unusually high activation energy ~0.17-1.36 eV.

Mechanical and Thermal Properties of Praseodymium Monopnictides: AN Ultrasonic Study

NASA Astrophysics Data System (ADS)

Bhalla, Vyoma; Kumar, Raj; Tripathy, Chinmayee; Singh, Devraj

2013-09-01

We have computed ultrasonic attenuation, acoustic coupling constants and ultrasonic velocities of praseodymium monopnictides PrX(X: N, P, As, Sb and Bi) along the <100>, <110>, <111> in the temperature range 100-500 K using higher order elastic constants. The higher order elastic constants are evaluated using Coulomb and Born-Mayer potential with two basic parameters viz. nearest-neighbor distance and hardness parameter in the temperature range of 0-500 K. Several other mechanical and thermal parameters like bulk modulus, shear modulus, Young's modulus, Poisson ratio, anisotropic ratio, tetragonal moduli, Breazeale's nonlinearity parameter and Debye temperature are also calculated. In the present study, the fracture/toughness (B/G) ratio is less than 1.75 which implies that PrX compounds are brittle in nature at room temperature. The chosen material fulfilled Born criterion of mechanical stability. We also found the deviation of Cauchy's relation at higher temperatures. PrN is most stable material as it has highest valued higher order elastic constants as well as the ultrasonic velocity. Further, the lattice thermal conductivity using modified approach of Slack and Berman is determined at room temperature. The ultrasonic attenuation due to phonon-phonon interaction and thermoelastic relaxation mechanisms have been computed using modified Mason's approach. The results with other well-known physical properties are useful for industrial applications.

Permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) by the composite approach

NASA Astrophysics Data System (ADS)

Deng, Dan; Lian, Yongqin; Zou, Wenli

2017-11-01

Using the FPD composite approach of Peterson et. al. we calculate the permanent electric dipole moments of PtX (X = H, F, Cl, Br, and I) at the equilibrium geometries of their ground states. The dipole moment of PtF is estimated to be 3.421 Debye, being very close to the experimental value of 3.42(6) Debye. This research also suggests the ordering of dipole moments of PtX being proportional to the electronegativity of X.

Computation on collisionless steady-state plasma flow past a charged disk

NASA Technical Reports Server (NTRS)

Parker, L. W.

1976-01-01

A computer method is presented using the 'inside-out' approach, for predicting the structure of the disturbed zone near a moving body in space. The approach uses fewer simplifying assumptions than other available methods, and is applicable to large ranges of the values of body and plasma parameters. Two major advances concerning 3-dimensional bodies are that thermal motions of ions as well as of electrons are treated realistically by following their trajectories in the electric field, and the technique for achieving self-consistency is promising for very large bodies. Three sample solutions were obtained for a disk-shaped body, charged negatively to a potential 4kT/e. With ion Mach number 4, and equal ion and electron temperatures, the wakes of a relatively small body (radius 5 Debye lengths) and a relatively large body (radius 100 Debye lengths) both begin to fill up between 2 and 3 body radii downstream. For the large body there is in addition a potential well (about 6kT/e deep) behind the body. Increasing the ion Mach number to 8 for the large body causes the potential well to become wider and longer but not deeper. For the large body, the quasineutrality assumption is validated outside of a cone-shaped region in the very near wake. For the large as well as the small body, the disturbed zone behind the body extends transversely no more than 2 or 3 body radii, a result of significance for the design of spacecraft boom instrumentation.

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

NASA Astrophysics Data System (ADS)

Toher, Cormac; Oses, Corey; Plata, Jose J.; Hicks, David; Rose, Frisco; Levy, Ohad; de Jong, Maarten; Asta, Mark; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano

2017-06-01

Thorough characterization of the thermomechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated, and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed "Automatic Elasticity Library" with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermoelastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Grüneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schlömann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermoelastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the Appendix.

Structural and morphological study of Zn0.9Mn0.05Fe0.05O synthesized by sol-gel wet chemical precipitation route

NASA Astrophysics Data System (ADS)

Jain, S. K.; Dolia, S. N.; Choudhary, B. L.; Prashant, B. L.

2018-04-01

Transition metal substituted Zinc oxide (ZnO) has drawn a great deal of attention due to its excellent properties. Zn0.9Mn0.05Fe0.05O sample synthesized was by Sol-gel wet chemical precipitation route at temperature 350°C. The crystallinity and the structure of Zn0.9Mn0.05Fe0.05O was determined by X-ray diffraction by Cu-Kα radiations operated at 40kV and 35mA in the range of 20° to 80°. The pattern gets indexed in wurtzite (hexagonal) structure with lattice constants a=b=3.2525Å and c=5.2071Å and approves the single phase material with no impurity. The values of particle size assessed by Debye Scherer’s (DS) formula lie in the range of 13nm to 33nm indicating the nano-crystalline nature of the sample. The morphological analysis of the sample was performed by Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) measurements. The observed size of Zn0.9Mn0.05Fe0.05O nanoparticles by TEM micrograph exhibits the similar trend with the size calculated by Debye-Scherer formula. TEM image show the irregular shape of the nanoparticles and particle size lies in the range of 10-35nm. Similar to SEM image, the slight agglomeration of the nanoparticles have been observed from TEM.

Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.

PubMed

Wang, Xiaotian; Khachai, Houari; Khenata, Rabah; Yuan, Hongkuan; Wang, Liying; Wang, Wenhong; Bouhemadou, Abdelmadjid; Hao, Liyu; Dai, Xuefang; Guo, Ruikang; Liu, Guodong; Cheng, Zhenxiang

2017-11-23

In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μ B in agreement with the well-known Slater-Pauling rule M t  = Z t  - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity C V , the Grüneisen constant γ, and the Debye temperature Θ D are calculated.

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.

Thermal denaturation of protein studied by terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Fu, Xiuhua; Li, Xiangjun; Liu, Jianjun; Du, Yong; Hong, Zhi

2012-12-01

In this study, the absorption spectra of native or thermal protein were measured in 0.2-1.4THz using terahertz time-domain spectroscopy (THz-TDS) system at room temperature, their absorption spectra and the refractive spectra were obtained. Experimental results indicate that protein both has strong absorption but their characteristics were not distinct in the THz region, and the absorption decreased during thermal denatured state. In order to prove protein had been denatured, we used Differential scanning calorimeter (DSC) measured their denatured temperature, from their DSC heating traces, collagen Td=101℃, Bovine serum albumin Td=97℃. While we also combined the Fourier transform infrared spectrometer (FTIR) to investigate their secondary and tertiary structure before and after denatuation, but the results did not have the distinct changes. We turned the absorption spectra and the refractive spectra to the dielectric spectra, and used the one-stage Debye model simulated the terahertz dielectric spectra of protein before and after denaturation. This research proved that the terahertz spectrum technology is feasible in testing protein that were affected by temperature or other factors which can provide theoretical foundation in the further study about the THz spectrum of protein and peptide temperature stability.

Pressure dependence of thermal physical properties of A-type R2O3 (R=Y, La): A first-principles study

NASA Astrophysics Data System (ADS)

Li, Y. F.; Xiao, B.; Sun, L.; Gao, Y. M.; Ma, S. Q.; Yi, D. W.

2017-04-01

The mechanical, electronic and thermal physical properties of A-type R2O3 (R=Y, La) under hydrostatic pressure are studied by first-principles calculations. The calculated band gap is 6.3 eV (5.9 eV) for Y2O3 (La2O3). Under hydrostatic pressure, both phases show anisotropic elasticity in different crystallographic directions. The isothermal bulk modulus of R2O3 decreases monotonically with the increasing of temperature from 300 K to 1500 K. The intrinsic ductile nature of both phases is confirmed by the obtained B/G ratio. The temperature dependence of linear TECs of La2O3 is stronger than that of Y2O3, and the linear TECs in [001] direction show larger values in both phases than those in [010] direction. At room temperature, the average linear TECs for Y2O3 and La2O3 are 8.40×10-6 K-1 and 8.42×10-6 K-1, respectively. Other thermal physical properties such as specific heats (CV, and CP), entropy (S), sound velocity and Debye temperature are also obtained.

Thermodynamic properties of the Group 1A elements

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

Alcock, C.B.; Itkin, V.P.; Chase, M.W.

1994-05-01

This review describes thermodynamic properties of condensed phases of the alkali metals, excluding francium for which the amount of information is too limited. The properties considered are: heat capacities from 0 to 1600 K, temperatures and enthalpies of fusion and martensitic transformation in Li and Na; discussion of the Debye temperature and electronic heat capacity coefficient at absolute zero temperature is also included. The paper is the second part of a series. Similar to previous assessment of the IIA group [93ALC/CHA], this paper considers original studies, especially with respect to factors which influence the accuracy and reliability of results. Recommendationsmore » derived from such analyses are compared with most advanced previous reviews made at the Institute for High Temperatures (Moscow) [70SHP/YAK], [82GUR] and the National Institute of Standards and Technology (Washington) [85JAN]. The properties of individual elements of the group are compared and suggestions are made for experimental studies which should improve poorly measured quantities. The review is supplemented by an IBM PC database which contains references, assessed data, brief description of studies and has facilities for fitting and plotting of data and for adding new information.« less

Structural and low temperature transport properties of Fe2B and FeB systems at high pressure

NASA Astrophysics Data System (ADS)

Kumar, P. Anand; Satya, A. T.; Reddy, P. V. Sreenivasa; Sekar, M.; Kanchana, V.; Vaitheeswaran, G.; Mani, Awadhesh; Kalavathi, S.; Shekar, N. V. Chandra

2017-10-01

The evolution of crystal structure and the ground state properties of Fe2B and FeB have been studied by performing high pressure X-ray diffraction up to a pressure of ∼24 GPa and temperature dependent (4.2-300 K range) high-pressure resistivity measurements up to ∼ 2 GPa. While a pressure induced reversible structural phase transition from tetragonal to orthorhombic structure is observed at ∼6.3 GPa in Fe2B, FeB has been found to be stable in its orthorhombic phase up to the pressure of 24 GPa. In the case of Fe2B, both parent and daughter phases coexist beyond the transition pressure. The bulk modulus of FeB and Fe2B (tetragonal) have been found to be 248 GPa and 235 GPa respectively. First principle electronic structure calculations have been performed using the present experimental inputs and the calculated ground state properties agree quite well with the major findings of the experiments. Debye temperature extracted from the analysis of low temperature resistivity data is observed to decrease with pressure indicating softening of phonons in both the systems.

Heat capacities and entropies of Mg2SiOa, Mn2SiOa, and Co2SiOa between 5 and 380 K

USGS Publications Warehouse

Robie, Richard A.; Hemingway, Bruch S.; Takei, Humihiko

1982-01-01

whereas the shoulder near 12 K corresponds to the change from the collinear to a canted spin structure. Our calorimetric values for the antiferromagnetic-paramagnetictr ansition temperature (N6el Temperature) are in excellent agreement with those obtained by powder magnetic susceptibility measurements, 49t2 K and 5015 K for co2Sioa and Mn2Sioa respectively. The thermal Debye temperature, 0$, of Mg2Sioa calculated from our c$ measurements between 6.3 and 13.8 K is 768+15 K and agrees well with the elastic vaiue ofi of 758 K based on the mean sound velocity calculated from the room temperature elastic stiffness constants (ci:) of Graham and Barsch. At 298.15K (25"c) the molar heat capacitiesa re 118.6,1 28.7, and 133.4J /(mol . K) and the molar entropiesa re 94.11-r0.101, 55.910.4a nd,1 42.6-+0.J2l (mol . K) respectivelyf or Mg2SiO4M, n2SiOaa, nd Co2SiOa.

Dielectric relaxation dynamics and AC conductivity scaling of metal-organic framework (MOF-5) based polymer electrolyte nanocomposites incorporated with ionic liquid

NASA Astrophysics Data System (ADS)

Dutta, Rituraj; Kumar, A.

2017-10-01

Dielectric relaxation dynamics and AC conductivity scaling of a metal-organic framework (MOF-5) based poly (vinylidene fluoride-co-hexafluoropropylene) (PVdf-HFP) incorporated with 1-Butyl-3-methylimidazolium hexafluorophosphate have been studied over a frequency range of 40 Hz-5 MHz and in the temperature range of 300 K-380 K. High values of dielectric permittivity (~{{\\varepsilon }\\prime} ) having strong dispersion are obtained at low frequency because of interfacial polarization. The real part of the dielectric modulus spectra (M‧) shows no prominent peak, whereas the imaginary part (M″) shows certain peaks, with a reduction in relaxation time (τ) that can be attributed to a non-Debye relaxation mechanism. The spectra also depict both concentration- and temperature-independent scaling behavior. The power law dependent variation of AC conductivity follows the jump relaxation model and reveals activated ion hopping over diffusion barriers. The value of the frequency exponent is observed to decrease with increasing concentration of ionic liquid, indicating the forward hopping of ions in the relaxation process. The AC conductivity scaling curves at different temperatures also depict the temperature-independent relaxation dynamics.

Physical property and electronic structure characterization of bulk superconducting Bi3Ni

NASA Astrophysics Data System (ADS)

Kumar, Jagdish; Kumar, Anuj; Vajpayee, Arpita; Gahtori, Bhasker; Sharma, Devina; Ahluwalia, P. K.; Auluck, S.; Awana, V. P. S.

2011-07-01

We report the experimental and theoretical study of the magnetic nature of the Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879 Å, b = 4.0998 Å and c = 4.099 Å. The title compound is synthesized via a solid state reaction route by quartz vacuum encapsulation of 5 N purity stoichiometric ingredients of Ni and Bi. The superconducting transition temperature is found to be 4.1 K as confirmed from magnetization and specific heat measurements. The lower critical field (Hc1) and irreversibility field (Hirr) are around 150 and 3000 Oe respectively at 2 K. Upper critical field (Hc2), as determined from in-field (up to 4 T) ac susceptibility, is found to be around 2 T at 2 K. The normal state specific heat is fitted using the Sommerfeld-Debye equation C(T) = γT + βT3 + δT5 and the parameters obtained are γ = 11.08 mJ mol - 1 K - 2, β = 3.73 mJ mol - 1 K - 4 and δ = 0.0140 mJ mol - 1 K - 6. The calculated electronic density of states (DOS) at the Fermi level N(EF) and Debye temperature ΘD are 4.697 states/eV/f.u. and 127.7 K respectively. We also estimated the value of the electron-phonon coupling constant (λ) to be 1.23, which when substituted in the MacMillan equation gives Tc = 4.5 K. Density functional theory (DFT) based calculations for experimentally determined lattice parameters show that Ni in this compound is non-magnetic and ferromagnetic interactions seem to play no role. The Stoner condition IN(EF) = 0.136 per Ni atom also indicates that the system cannot have any ferromagnetism. The fixed spin moment (FSM) calculations, by fixing total magnetic moment on the unit cell, also suggested that this system does not exhibit any signatures of ferromagnetism.

Dielectric and Impedance Characteristics of Nickel-Modified BiFeO3-BaTiO3 Electronic Compound

NASA Astrophysics Data System (ADS)

Das, S. N.; Pardhan, S. K.; Bhuyan, S.; Sahoo, S.; Choudhary, R. N. P.; Goswami, M. N.

2018-01-01

The temperature- and field-dependent capacitive, resistive and conducting characteristics of nickel-modified binary electronic systems of bismuth ferrite (BiFeO3) and barium titanate (BaTiO3) have been investigated using dielectric and impedance spectroscopy techniques. The orthorhombic crystal structures of the solid solution (Bi1-2xNixBax)(Fe1-2xTi0.2x)O3 (with x = 0.10, 0.15, 0.20 and 0.25) have been identified from powder x-ray crystallography. The micrographs exhibit the development of dense samples with reduced grain size for higher percentage of Ni in the BiFeO3-BaTiO3. The stoichiometric content of each sample has been realized using the energy dispersive x-ray technique. The relationship between micro-structural study and frequency-temperature-dependent electrical properties of the compound has revealed a negative temperature coefficient of resistance behavior. A non-Debye-type relaxation process is observed from the Niquist plot. The studied compound presents important dielectric properties for the formulation of electronic devices.

Transformation behavior of Ni-Mn-Ga in the low-temperature limit.

PubMed

Pérez-Landazábal, J I; Recarte, V; Sánchez-Alarcos, V; Chernenko, V A; Barandiarán, J M; Lázpita, P; Rodriguez Fernández, J; Righi, L

2012-07-11

The magnetic, magnetocaloric and thermal characteristics have been studied in a Ni(50.3)Mn(20.8)Ga(27.6)V(1.3) ferromagnetic shape memory alloy (FSMA) transforming martensitically at around 40 K. The alloy shows first a transformation from austenite to an intermediate phase and then a partial transformation to an orthorhombic martensite, all the phases being ferromagnetically ordered. The thermomagnetization dependences enabled observation of the magnetocaloric effect in the vicinity of the martensitic transformation (MT). The Debye temperature and the density of states at the Fermi level are equal to θ(D) = (276 ± 4) K and 1.3 states/atom eV , respectively, and scarcely dependent on the magnetic field. The MT exhibited by Ni-Mn-Ga FSMAs at very low temperatures is distinctive in the sense that it is accompanied by a hardly detectable entropy change as a sign of a small driving force. The enhanced stability of the cubic phase and the low driving force of the MT stem from the reduced density of states near the Fermi level.

Current-voltage hysteresis and dielectric properties of PVA coated MWCNT film

NASA Astrophysics Data System (ADS)

Das, Amit Kumar; Meikap, Ajit Kumar

2017-12-01

In this work, we have prepared polyvinyl alcohol (PVA) coated multiwall carbon nanotube (MWCNT) film by an in situ chemical oxidative preparation technique. The thermogravimetric analysis clearly explains the thermal degradation of pure polymer and polymer nanocomposite film. We have studied the AC electrical transport properties and current-voltage (I-V) characteristic of PVA-MWCNT composites within the temperature range 300 ≤ T ≤ 423 K and frequency range 150 Hz ≤ f ≤ 2 MHz. It is observed that the dielectric constant of the composite film increases significantly. The frequency variation of AC conductivity follows the power law ( ωS ) and a sharp transition from small polaron tunneling to correlated barrier hopping model is found. The imaginary part of electric modulus shows non-Debye type asymmetric behaviour. The impedance spectroscopy shows the negative temperature coefficient of resistance of the composite film. Nyquist plot of the composite film at different temperatures is established from impedance measurement. The current-voltage characteristic (under ± 20 V) shows hysteresis behaviour and field dependent resistance. We simulate the experimentally observed current density-electric field data with the established theory.

Effect of praseodymium on the electrical resistance of YВа2Сu3О7-δ single crystals

NASA Astrophysics Data System (ADS)

Vovk, R. V.; Vovk, N. R.; Khadzhai, G. Ya.; Goulatis, I. L.; Chroneos, A.

2014-07-01

The electrical resistivity in the ab-plane of the Y1-yPryВа2Сu3О7-δ single crystals with high degree of perfection in the interval of Тc - 300 K was investigated. The increasing of praseodymium content leads to the reduction of the critical temperature (Tc) from 92 to 30 K. The experimental results can be approximated by the expression, taking into account the scattering of electrons by phonons, defects, the fluctuation conductivity in the 3D Aslamazov-Larkin model, as well as the transition to a "semiconductor" type behavior of the resistivity at the high praseodymium concentrations. The concentration dependences of all fitting parameters indicate a structural transition in the region 0.35≤у≤0.43. In particular, the Debye temperature changes in this range from 350 to 550 K, and the transverse coherence length passes through a maximum ξС(0)≈5 Å. The concentration dependence of the critical temperature testifies the d-pairing of the BCS model.

Current-voltage hysteresis and dielectric properties of PVA coated MWCNT film

NASA Astrophysics Data System (ADS)

Das, Amit Kumar; Meikap, Ajit Kumar

2018-06-01

In this work, we have prepared polyvinyl alcohol (PVA) coated multiwall carbon nanotube (MWCNT) film by an in situ chemical oxidative preparation technique. The thermogravimetric analysis clearly explains the thermal degradation of pure polymer and polymer nanocomposite film. We have studied the AC electrical transport properties and current-voltage (I-V) characteristic of PVA-MWCNT composites within the temperature range 300 ≤ T ≤ 423 K and frequency range 150 Hz ≤ f ≤ 2 MHz. It is observed that the dielectric constant of the composite film increases significantly. The frequency variation of AC conductivity follows the power law ( ωS ) and a sharp transition from small polaron tunneling to correlated barrier hopping model is found. The imaginary part of electric modulus shows non-Debye type asymmetric behaviour. The impedance spectroscopy shows the negative temperature coefficient of resistance of the composite film. Nyquist plot of the composite film at different temperatures is established from impedance measurement. The current-voltage characteristic (under ± 20 V) shows hysteresis behaviour and field dependent resistance. We simulate the experimentally observed current density-electric field data with the established theory.

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

PubMed Central

2015-01-01

Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile. PMID:26257838

Rattler behavior in As skutterudites and oxy-skutterudites

NASA Astrophysics Data System (ADS)

Bridges, Frank; Car, Brad; Hoffman-Stapleton, Mikaela; Keiber, Trevor; Sutton, Logan; Maple, M. Brian

2014-03-01

We report EXAFS measurements for the series CeX4As12 (X = Fe, Ru, Os) and NdCu3Ru4O12 as a function of temperature for most elements in the structure. In each case the rare earth atom is a ``rattler'' atom, with a low Einstein temperature while the skutterudite cage structure is relatively stiff. From temperature dependencies of the correlated Debye model for the cage atoms, one can estimate the effective spring constant for various atom pairs. We also find for the oxy-skutterudites that the planar CuO4 sub-structure is very stiff, and likely vibrates as a rigid unit. We compare the behavior of the As-skutterudites with other skutterudites and with the oxy-skutterudites, and discuss in terms of the rigid cage model. The second neighbor pair Ce-X for the As-skutterudites is softer than expected while for the oxy-skutterudites the second neighbor Nd-Ru pair is stiffer than the nearest neighbor Nd-O pair. Models are need to explore this behavior. Support: NSF DMR1005568.

Observation of superconductivity in BaNb2S5

NASA Astrophysics Data System (ADS)

Smith, M. G.; Neumeier, J. J.

2018-06-01

Bulk superconductivity is reported in BaNb2S5 at the transition temperature Tc = 0.85(1) K. The electrical resistivity ρ versus T is metallic with ρ(2 K) = 42.4 μΩ cm. The magnetic susceptibility is paramagnetic, with temperature-independent contributions due to diamagnetism, Pauli paramagnetism, and Van Vleck paramagnetism; a Curie-Weiss contribution appears to be impurity related. Hall effect measurements show that the majority charge carriers are electrons with charge-carrier concentration n(3 K) = 2.40(2) × 1021 cm-3. Specific heat measurements reveal an electronic specific heat coefficient γ = 11.2(1) mJ/mol K2, a Debye temperature ΘD = 126.4(8) K, and an energy gap associated with the superconducting state of Eg = 0.184(4) meV. Measurements of ρ(T) in magnetic field provide the upper critical magnetic field of about 3055(74) Oe as T → 0 K, which was used to estimate the coherence length ξ = 6.21(15) nm. The results allow classification of BaNb2S5 as a Type II, BCS superconductor in the dirty limit.

High-throughput powder diffraction measurement system consisting of multiple MYTHEN detectors at beamline BL02B2 of SPring-8

NASA Astrophysics Data System (ADS)

Kawaguchi, S.; Takemoto, M.; Osaka, K.; Nishibori, E.; Moriyoshi, C.; Kubota, Y.; Kuroiwa, Y.; Sugimoto, K.

2017-08-01

In this study, we developed a user-friendly automatic powder diffraction measurement system for Debye-Scherrer geometry using a capillary sample at beamline BL02B2 of SPring-8. The measurement system consists of six one-dimensional solid-state (MYTHEN) detectors, a compact auto-sampler, wide-range temperature control systems, and a gas handling system. This system enables to do the automatic measurement of temperature dependence of the diffraction patterns for multiple samples. We introduced two measurement modes in the MYTHEN system and developed new attachments for the sample environment such as a gas handling system. The measurement modes and the attachments can offer in situ and/or time-resolved measurements in an extended temperature range between 25 K and 1473 K and various gas atmospheres and pressures. The results of the commissioning and performance measurements using reference materials (NIST CeO2 674b and Si 640c), V2O3 and Ti2O3, and a nanoporous coordination polymer are presented.

Thermal and Compositional Variation of Glassy Metal Structure Factors.

NASA Astrophysics Data System (ADS)

From, Milton

The x-ray total structure factor of the glassy -metal alloys Mg_{70}Zn_ {30}, Ca_{70}Mg_{30 } and Mg_{85.5}Cu _{14.5} has been measured at three temperatures: 9K, 150K, and 300K. The data have a statistical precision of about.8% and an absolute accuracy of roughly 3%. Percus-Yevick hard sphere structure factors may be fitted quite accurately to the data in the region of the first peak. In addition, the variation of the experimental structure factor with composition is found to be consistent with the Percus-Yevick theory. At low k values, Percus -Yevick and other theoretical model structure factors are in poor agreement with the data. Within experimental error, the temperature dependence of the structure factors is in agreement with the Debye plane wave phonon model of atomic vibrations. The measured structure factors are used to calculate the electrical resistivity from the Faber-Ziman equation. In most cases, the calculations yield both the correct magnitude of resistivity and sign of the temperature coefficient of resistivity.

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions

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

Rinne, Klaus F.; Netz, Roland R.; Gekle, Stephan

2014-12-07

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into differentmore » water solvation shells and ion-pair configurations, by this the spectral blue shift and the dielectric decrement of salt solutions with increasing salt concentration is demonstrated to be primarily caused by first-solvation shell water. With rising salt concentration the simulated spectra show more pronounced deviations from a single-Debye form and can be well described by a Cole-Cole fit, in quantitative agreement with experiments. Our spectral decomposition into ionic and different water solvation shell contributions does not render the individual contributions more Debye-like, this suggests the non-Debye-like character of the dielectric spectra of salt solutions not to be due to the superposition of different elementary relaxation processes with different relaxation times. Rather, the non-Debye-like character is likely to be an inherent spectral signature of solvation water around ions.« less

Quadrupole terms in the Maxwell equations: Debye-Hückel theory in quadrupolarizable solvent and self-salting-out of electrolytes.

PubMed

Slavchov, Radomir I

2014-04-28

If the molecules of a given solvent possess significant quadrupolar moment, the macroscopic Maxwell equations must involve the contribution of the density of the quadrupolar moment to the electric displacement field. This modifies the Poisson-Boltzmann equation and all consequences from it. In this work, the structure of the diffuse atmosphere around an ion dissolved in quadrupolarizable medium is analyzed by solving the quadrupolar variant of the Coulomb-Ampere's law of electrostatics. The results are compared to the classical Debye-Hückel theory. The quadrupolar version of the Debye-Hückel potential of a point charge is finite even in r = 0. The ion-quadrupole interaction yields a significant expansion of the diffuse atmosphere of the ion and, thus, it decreases the Debye-Hückel energy. In addition, since the dielectric permittivity of the electrolyte solutions depends strongly on concentration, the Born energy of the dissolved ions alters with concentration, which has a considerable contribution to the activity coefficient γ± known as the self-salting-out effect. The quadrupolarizability of the medium damps strongly the self-salting-out of the electrolyte, and thus it affects additionally γ±. Comparison with experimental data for γ± for various electrolytes allows for the estimation of the quadrupolar length of water: LQ ≈ 2 Å, in good agreement with previous assessments. The effect of quadrupolarizability is especially important in non-aqueous solutions. Data for the activity of NaBr in methanol is used to determine the quadrupolarizability of methanol with good accuracy.

Equation of state of fluid helium at high temperatures and densities

NASA Astrophysics Data System (ADS)

Cai, Lingcang; Chen, Qifeng; Gu, Yunjun; Zhang, Ying; Zhou, Xianming; Jing, Fuqian

2005-03-01

Hugoniot curves and shock temperatures of gas helium with initial temperature 293 K and three initial pressures 0.6, 1.2, and 5.0 MPa were measured up to 15000 K using a two-stage light-gas gun and transient radiation pyrometer. It was found that the calculated Hugoniot EOS of gas helium at the same initial pressure using Saha equation with Debye-Hückel correction was in good agreement with the experimental data. The curve of the calculated shock wave velocity with the particle velocity of gas helium which is shocked from the initial pressure 5 MPa and temperature 293 K, i.e., the D ≈ u relation, D= C 0+λ u ( u<10 km/s, λ=1.32) in a low pressure region, is approximately parallel with the fitted D ≈ u (λ=1.36) of liquid helium from the experimental data of Nellis et al. Our calculations show that the Hugoniot parameter λ is independent of the initial density p{in0}. The D≈ u curves of gas helium will transfer to another one and approach a limiting value of compression when their temperature elevates to about 18000 K and the ionization degree of the shocked gas helium reaches 10-3.

Computation of heats of transport in crystalline solids: II

NASA Astrophysics Data System (ADS)

Grout, P. J.; Lidiard, A. B.

2008-10-01

This paper explores the application of classical molecular dynamics to the computation of the heat of transport of Au atoms in a model of solid gold at several elevated temperatures above the Debye temperature. It is assumed that the solid shows vacancy disorder. The work shows that to obtain consistent and reliable results it is necessary (a) to use very small time steps (≈1 fs) in the molecular dynamics integration routine and (b) to take averages over a very large number of vacancy displacements—a number which varies with temperature but which is of the order of 105. The results for the reduced heat of transport for the Au atoms show that: (1) it is positive in sign, i.e. that the diffusion of Au atoms in a temperature gradient is biassed towards the cold region or equivalently that the vacancies tend to migrate towards the hotter region; (2) it is predicted to fall as the average temperature increases and that the variation is closely linear in (1/T); (3) its value at high T relative to the energy of activation for vacancy movement is close to the corresponding ratio of experimental quantities. Analysis of these results indicates that the method and model may allow reliable predictions for other metals having the face centred cubic structure.

Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr xBa 2-xSiO 4:Eu 2+ Orthosilicate Phosphors

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

Denault, Kristin A.; Brgoch, Jakoah; Gaultois, Michael W.

The orthosilicate phosphors Sr xBa 2–xSiO 4:Eu 2+ have now been known for over four decades and have found extensive recent use in solid-state white lighting. It is well-recognized in the literature and in practice that intermediate compositions in the solid-solutions between the orthosilicates Sr 2SiO 4 and Ba 2SiO 4 yield the best phosphor hosts when the thermal stability of luminescence is considered. We employ a combination of synchrotron X-ray diffraction, total scattering measurements, density functional theory calculations, and low-temperature heat capacity measurements, in conjunction with detailed temperature- and time-resolved studies of luminescence properties to understand the origins ofmore » the improved luminescence properties. We observe that in the intermediate compositions, the two cation sites in the crystal structure are optimally bonded as determined from bond valence sum calculations. Optimal bonding results in a more rigid lattice, as established by the intermediate compositions possessing the highest Debye temperature, which are determined experimentally from low-temperature heat capacity measurements. Greater rigidity in turn results in the highest luminescence efficiency for intermediate compositions at elevated temperatures.« less

A New Energy Ordering and the Dipole Moment of Gas Phase Glycine via Plane-Wave Density Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Min, Byeong June

2018-03-01

The abundance of glycine (Gly), the simplest amino acid, in meteorites leads us to the next question about its extraterrestrial origin. However, astronomers have not yet found glycine signature in interstellar medium. Laboratory microwave spectroscopy experiments report the most stable Gly conformer has a dipole moment of 4.5 - 5.45 Debye. Theoretical calculations, so far performed only with Gaussian basis functions, has predicted a dipole moment of about 1 Debye. This discrepancy has baffled astronomers. We study the energetics of glycine and its isomers and conformers via plane-wave density functional theory calculations. The geometric structures of the isomers and their conformers are identified, along with their relative stability and their dipole moment. In the case of glycine, we obtain the most stable conformer with a dipole moment of 5.76 Debye, close to the microwave spectroscopy experiments. If the plane wave energy cutoff is reduced to a lower value ( 400 eV) on purpose, the energy ordering reverses to the case with Gaussian basis calculations.

Compliance of the Stokes-Einstein model and breakdown of the Stokes-Einstein-Debye model for a urea-based supramolecular polymer of high viscosity.

PubMed

Świergiel, Jolanta; Bouteiller, Laurent; Jadżyn, Jan

2014-11-14

Impedance spectroscopy was used for the study of the static and dynamic behavior of the electrical conductivity of a hydrogen-bonded supramolecular polymer of high viscosity. The experimental data are discussed in the frame of the Stokes-Einstein and Stokes-Einstein-Debye models. It was found that the translational movement of the ions is due to normal Brownian diffusion, which was revealed by a fulfillment of Ohm's law by the electric current and a strictly exponential decay of the current after removing the electric stimulus. The dependence of the dc conductivity on the viscosity of the medium fulfills the Stokes-Einstein model quite well. An extension of the model, by including in it the conductivity relaxation time, is proposed in this paper. A breakdown of the Stokes-Einstein-Debye model is revealed by the relations of the dipolar relaxation time to the viscosity and to the dc ionic conductivity. The importance of the C=O···H-N hydrogen bonds in that breakdown is discussed.

Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length.

PubMed

Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

2013-10-01

Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes.

Ionic Size Effects: Generalized Boltzmann Distributions, Counterion Stratification, and Modified Debye Length

PubMed Central

Liu, Bo; Liu, Pei; Xu, Zhenli; Zhou, Shenggao

2013-01-01

Near a charged surface, counterions of different valences and sizes cluster; and their concentration profiles stratify. At a distance from such a surface larger than the Debye length, the electric field is screened by counterions. Recent studies by a variational mean-field approach that includes ionic size effects and by Monte Carlo simulations both suggest that the counterion stratification is determined by the ionic valence-to-volume ratios. Central in the mean-field approach is a free-energy functional of ionic concentrations in which the ionic size effects are included through the entropic effect of solvent molecules. The corresponding equilibrium conditions define the generalized Boltzmann distributions relating the ionic concentrations to the electrostatic potential. This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of ionic sizes. PMID:24465094

Epoxy-based hydrogels investigated by high-frequency dielectric relaxation spectroscopy.

PubMed

Krakovský, Ivan; Shikata, Toshiyuki; Hasegawa, Ryuta

2013-11-14

Using high-frequency dielectric relaxation spectroscopy, nanophase-separated structures of epoxy-based hydrogels were investigated as a function of water content at 25 °C. The dielectric spectra resulting from the hydrogels were reasonably decomposed into two Debye-type and two Cole-Cole-type relaxation modes. The fastest Debye-type mode, found at 8.3 ps, was attributed to the rotational relaxation process of free water molecules in the bulk state. The other Debye-type mode, at ca. 20-34 ps, originates from the exchange process of water molecules that are hydrogen-bonded to the hydrophilic epoxy network portions for free bulk ones. The first Cole-Cole-type mode observed, at ca. 20-370 ps, was assigned to the complicated dynamics for electric dipole moments of the hydrophilic groups in the epoxy networks (mainly monomeric oxyethylene units). The slowest major Cole-Cole-type mode, at 5-29 ns, was attributed to the Maxwell-Wagner-Sillars polarization process and confirmed the presence of the nanophase-separated structures as revealed by the previous small-angle neutron scattering experiments.

Slow Debye-type peak observed in the dielectric response of polyalcohols

NASA Astrophysics Data System (ADS)

Bergman, Rikard; Jansson, Helén; Swenson, Jan

2010-01-01

Dielectric relaxation spectroscopy of glass forming liquids normally exhibits a relaxation scenario that seems to be surprisingly general. However, the relaxation dynamics is more complicated for hydrogen bonded liquids. For instance, the dielectric response of monoalcohols is dominated by a mysterious Debye-like process at lower frequencies than the structural α-relaxation that is normally dominating the spectra of glass formers. For polyalcohols this process has been thought to be absent or possibly obscured by a strong contribution from conductivity and polarization effects at low frequencies. We here show that the Debye-like process, although much less prominent, is also present in the response of polyalcohols. It can be observed in the derivative of the real part of the susceptibility or directly in the imaginary part if the conductivity contribution is reduced by covering the upper electrode with a thin Teflon layer. We report on results from broadband dielectric spectroscopy studies of several polyalcohols: glycerol, xylitol, and sorbitol. The findings are discussed in relation to other experimental observations of ultraslow (i.e., slower than the viscosity related α-relaxation) dynamics in glass formers.

Study of microvascular non-Newtonian blood flow modulated by electroosmosis.

PubMed

Tripathi, Dharmendra; Yadav, Ashu; Anwar Bég, O; Kumar, Rakesh

2018-05-01

An analytical study of microvascular non-Newtonian blood flow is conducted incorporating the electro-osmosis phenomenon. Blood is considered as a Bingham rheological aqueous ionic solution. An externally applied static axial electrical field is imposed on the system. The Poisson-Boltzmann equation for electrical potential distribution is implemented to accommodate the electrical double layer in the microvascular regime. With long wavelength, lubrication and Debye-Hückel approximations, the boundary value problem is rendered non-dimensional. Analytical solutions are derived for the axial velocity, volumetric flow rate, pressure gradient, volumetric flow rate, averaged volumetric flow rate along one time period, pressure rise along one wavelength and stream function. A plug swidth is featured in the solutions. Via symbolic software (Mathematica), graphical plots are generated for the influence of Bingham plug flow width parameter, electrical Debye length and Helmholtz-Smoluchowski velocity (maximum electro-osmotic velocity) on the key hydrodynamic variables. This study reveals that blood flow rate accelerates with decreasing the plug width (i.e. viscoplastic nature of fluids) and also with increasing the Debye length parameter. Copyright © 2018 Elsevier Inc. All rights reserved.

Ba-filled Ni–Sb–Sn based skutterudites with anomalously high lattice thermal conductivity

DOE PAGES

Paschinger, W.; Rogl, Gerda; Grytsiv, A.; ...

2016-06-21

Here, in this study, novel filled skutterudites Ba yNi 4Sb 12-xSn x (y max = 0.93) have been prepared by arc melting followed by annealing at 250, 350 and 450°C up to 30 days in vacuum-sealed quartz vials. Extension of the homogeneity region, solidus temperatures and structural investigations were performed for the skutterudite phase in the ternary Ni–Sn–Sb and in the quaternary Ba–Ni–Sb–Sn systems. Phase equilibria in the Ni–Sn–Sb system at 450°C were established by means of Electron Probe Microanalysis (EPMA) and X-ray Powder Diffraction (XPD). With rather small cages Ni 4(Sb,Sn) 12, the Ba–Ni–Sn–Sb skutterudite system is perfectly suitedmore » to study the influence of filler atoms on the phonon thermal conductivity. Single-phase samples with the composition Ni 4Sb 8.2Sn 3.8, Ba 0.42Ni 4Sb 8.2Sn 3.8 and Ba 0.92Ni 4Sb 6.7Sn 5.3 were used to measure their physical properties, i.e. temperature dependent electrical resistivity, Seebeck coefficient and thermal conductivity. The resistivity data demonstrate a crossover from metallic to semiconducting behaviour. The corresponding gap width was extracted from the maxima in the Seebeck coefficient data as a function of temperature. Single crystal X-ray structure analyses at 100, 200 and 300 K revealed the thermal expansion coefficients as well as Einstein and Debye temperatures for Ba 0.73Ni 4Sb 8.1Sn 3.9 and Ba 0.95Ni 4Sb 6.1Sn 5.9. These data were in accordance with the Debye temperatures obtained from the specific heat (4.4 K < T < 140 K) and Mössbauer spectroscopy (10 K < T < 290 K). Rather small atom displacement parameters for the Ba filler atoms indicate a severe reduction in the “rattling behaviour” consistent with the high levels of lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni 4Sb 8.2Sn 3.8 to 116 GPa for Ba 0.92Ni 4Sb 6.7Sn 5.3. The thermal expansion coefficients were 11.8 × 10 -6 K -1 for Ni 4Sb 8.2Sn 3.8 and 13.8 × 10 -6 K -1 for Ba 0.92Ni 4Sb 6.7Sn 5.3. The room temperature Vickers hardness values vary within the range from 2.6 GPa to 4.7 GPa. Lastly, severe plastic deformation via high-pressure torsion was used to introduce nanostructuring; however, the physical properties before and after HPT showed no significant effect on the materials thermoelectric behaviour.« less

Hierarchy of forward-backward stochastic Schrödinger equation

NASA Astrophysics Data System (ADS)

Ke, Yaling; Zhao, Yi

2016-07-01

Driven by the impetus to simulate quantum dynamics in photosynthetic complexes or even larger molecular aggregates, we have established a hierarchy of forward-backward stochastic Schrödinger equation in the light of stochastic unravelling of the symmetric part of the influence functional in the path-integral formalism of reduced density operator. The method is numerically exact and is suited for Debye-Drude spectral density, Ohmic spectral density with an algebraic or exponential cutoff, as well as discrete vibrational modes. The power of this method is verified by performing the calculations of time-dependent population differences in the valuable spin-boson model from zero to high temperatures. By simulating excitation energy transfer dynamics of the realistic full FMO trimer, some important features are revealed.

Partial compilation and revision of basic data in the WATEQ programs

USGS Publications Warehouse

Nordstrom, D. Kirk; Valentine, S.D.; Ball, J.W.; Plummer, Niel; Jones, B.F.

1984-01-01

Several portions of the basic data in the WATEQ series of computer programs (WATEQ, WATEQF, WATEQ2, WATEQ3, and PHREEQE) are compiled. The density and dielectric constant of water and their temperature dependence are evaluated for the purpose of updating the Debye-Huckel solvent parameters in the activity coefficient equations. The standard state thermodynamic properties of the Fe2+ and Fe3+ aqueous ions are refined. The main portion of this report is a comprehensive listing of aluminum hydrolysis constants, aluminum fluoride, aluminum sulfate, calcium chloride, magnesium chloride, potassium sulfate and sodium sulfate stability constants, solubility product constants for gibbsite and amorphous aluminum hydroxide, and the standard electrode potentials for Fe (s)/Fe2+(aq) and Fe2 +(aq)/Fe3+(aq). (USGS)

Magnetic Properties of Copper Doped Nickel Ferrite Nanoparticles Synthesized by Co Precipitation Method

NASA Astrophysics Data System (ADS)

Anjana, V.; John, Sara; Prakash, Pooja; Nair, Amritha M.; Nair, Aravind R.; Sambhudevan, Sreedha; Shankar, Balakrishnan

2018-02-01

Nickel ferrite nanoparticles with copper atoms as dopant have been prepared using co-precipitation method with general formula Ni1-xCuxFe2O4 (x=0.2, 0.4, 0.6, 0.8 and 1) and are sintered at quite ambient temperature. Structural and magnetic properties were examined using Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffraction method (XRD) and Vibrating Sample Magnetometer (VSM) to study the influence of copper doping in nickel ferrite magnetic nanoparticles. X-ray studies proves that the particles are possessing single phase spinel structure with an average particle size calculated using Debye Scherer formula. Magnetic measurements reveal that saturation magnetization value (Ms) decreases while magnetic coercivity (Hc) increases upon doping.

Direct measurement of sub-Debye-length attraction between oppositely charged surfaces.

PubMed

Kampf, Nir; Ben-Yaakov, Dan; Andelman, David; Safran, S A; Klein, Jacob

2009-09-11

Using a surface force balance with fast video analysis, we have measured directly the attractive forces between oppositely charged solid surfaces (charge densities sigma(+), sigma(-)) across water over the entire range of interaction, in particular, at surface separations D below the Debye screening length lambda(S). At very low salt concentration we find a long-ranged attraction between the surfaces (onset ca. 100 nm), whose variation at D

Debye screening of dislocations.

PubMed

Groma, I; Györgyi, G; Kocsis, B

2006-04-28

Debye-like screening by edge dislocations of some externally given stress is studied by means of a variational approach to coarse grained field theory. Explicitly given are the force field and the induced geometrically necessary dislocation (GND) distribution, in the special case of a single glide axis in 2D, for (i) a single edge dislocation and (ii) a dislocation wall. Numerical simulation demonstrates that the correlation in relaxed dislocation configurations is in good agreement with the induced GND in case (i). Furthermore, the result (ii) well predicts the experimentally observed decay length for the GND developing close to grain boundaries.

Ionization potential depression and optical spectra in a Debye plasma model

NASA Astrophysics Data System (ADS)

Lin, Chengliang; Röpke, Gerd; Reinholz, Heidi; Kraeft, Wolf-Dietrich

2017-11-01

We show how optical spectra in dense plasmas are determined by the shift of energy levels as well as the broadening owing to collisions with the plasma particles. In lowest approximation, the interaction with the plasma particles is described by the RPA dielectric function, leading to the Debye shift of the continuum edge. The bound states remain nearly un-shifted, their broadening is calculated in Born approximation. The role of ionization potential depression as well as the Inglis-Teller effect are shown. The model calculations have to be improved going beyond the lowest (RPA) approximation when applying to WDM spectra.

Optics of ion beams for the neutral beam injection system on HL-2A Tokamak.

PubMed

Zou, G Q; Lei, G J; Cao, J Y; Duan, X R

2012-07-01

The ion beam optics for the neutral beam injection system on HL-2A Tokomak is studied by two- dimensional numerical simulation program firstly, where the emitting surface is taken at 100 Debye lengths from the plasma electrode. The mathematical formulation, computation techniques are described. Typical ion orbits, equipotential contours, and emittance diagram are shown. For a fixed geometry electrode, the effect of plasma density, plasma potential and plasma electron temperature on ion beam optics is examined, and the calculation reliability is confirmed by experimental results. In order to improve ion beam optics, the application of a small pre-acceleration voltage (∼100 V) between the plasma electrode and the arc discharge anode is reasonable, and a lower plasma electron temperature is desired. The results allow optimization of the ion beam optics in the neutral beam injection system on HL-2A Tokomak and provide guidelines for designing future neutral beam injection system on HL-2M Tokomak.

Strain engineering of the elasticity and the Raman shift of nanostructured TiO2

NASA Astrophysics Data System (ADS)

Liu, X. J.; Pan, L. K.; Sun, Z.; Chen, Y. M.; Yang, X. X.; Yang, L. W.; Zhou, Z. F.; Sun, Chang Q.

2011-08-01

Correlation between the elastic modulus (B) and the Raman shift (Δω) of TiO2 and their responses to the variation of crystal size, applied pressure, and measuring temperature have been established as a function depending on the order, length, and energy of a representative bond for the entire specimen. In addition to the derived fundamental information of the atomic cohesive energy, binding energy density, Debye temperature and nonlinear compressibility, theoretical reproduction of the observations clarified that (i) the size effect arises from the under-coordination induced cohesive energy loss and the energy density gain in the surface up to skin depth; (ii) the thermally softened B and Δω results from bond expansion and bond weakening due to vibration; and, (iii) the mechanically stiffened B and Δω results from bond compression and bond strengthening due to mechanical work hardening. With the developed premise, one can predict the changing trends of the concerned properties with derivatives of quantitative information as such from any single measurement alone.

Structural, morphological, dielectric and impedance spectroscopy of lead-free Bi(Zn2/3Ta1/3)O3 electronic material

NASA Astrophysics Data System (ADS)

Halder, S.; Bhuyan, S.; Das, S. N.; Sahoo, S.; Choudhary, R. N. P.; Das, P.; Parida, K.

2017-12-01

A lead-free dielectric material [Bi(Zn2/3Ta1/3)O3] has been prepared using a solid state reaction technique at high-temperature. The resistive, conducting and capacitive characteristics of the prepared electronic material have been studied in different experimental conditions. The determination of basic crystal parameters and reflection indices confirm the development of polycrystalline compound with orthorhombic crystal structure. The study of frequency-temperature dependence of ac conductivity illustrates the nature and conduction mechanism of the material. On the basis of observed impedance data and detailed dielectric analysis, the existence of non-Debye type relaxation has been affirmed. The electronic charge carriers of compound have short range order that has been validated from the complex modulus and impedance spectrum. The detailed studies of resistive, capacitive, microstructural characteristics of the prepared material provide some useful data for considering the material as an electronic component for fabrication of devices.

Dielectric and structural properties of diffuse ferroelectric phase transition in Pb1.85K1.15Li0.15Nb5O15 ceramic

NASA Astrophysics Data System (ADS)

Choukri, E.; Gagou, Y.; Mezzane, D.; Abkhar, Z.; El Moznine, R.; Luk'yanchuk, I.; Saint-Grégoire, P.; Kavokin, A. V.

2011-02-01

We studied the structural and dielectric properties of new Tetragonal Tungsten Bronze (TTB) ceramics Pb1.85K1.15Li0.15Nb5O15 that was synthesized by solid-state reaction. We pay a special attention to the diffuse phase transition (DPT) that occurs close to 425 °C. Using dielectric measurements in a frequency range of 10 Hz-1 MHz and in the temperature range 30-560 °C, we have shown that the real permittivity close to DPT is well described by Santos-Eiras phenomenological model. Space-charge polarization, relaxation phenomena and free charges conductivity have been analyzed using dielectric spectroscopy impedance and modulus characterization. Cole-Cole plots show a non-Debye (polydispersive) type relaxation. In paraelectric phase the Arrhenius activation energy was determined as Eτ = 0.72 eV. We demonstrated that frequency dependence of ac conductivity at different temperatures obeys the Jonscher's universal law: σac = σdc + A(ω)n.

Peculiarities of FeSi phonon spectrum induced by a change of atomic volume

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

Parshin, P. P., E-mail: Parshin-PP@nrcki.ru, E-mail: neupar45@yandex.ru; Chumakov, A. I.; Alekseev, P. A.

2016-12-15

We analyze in detail the results of experimental investigations of the evolution of the thermal vibration spectra for iron atoms in iron monosilicide FeSi depending on two external parameters, viz., temperature T (in the range 46–297 K at pressure P = 0.1 MPa) and pressure P (in the range 0.1 MPa–43 GPa at temperature T = 297 K), obtained by nuclear inelastic scattering of synchrotron radiation. The decrease of the atomic volume is accompanied by a rearrangement of the phonon spectrum, which is manifested, in particular, in the splitting of the low-energy peak in the spectrum and in an increasemore » of the energy for all phonons. The changes of the average energy of the iron atom vibrational spectrum and of the Debye energy with decreasing atomic volume are analyzed. Different versions of FeSi electron spectrum variation, which can be used to explain the observed phonon anomalies, are considered.« less

Alternating current characterization of nano-Pt(II) octaethylporphyrin (PtOEP) thin film as a new organic semiconductor

NASA Astrophysics Data System (ADS)

M, Dongol; M, M. El-Nahass; A, El-Denglawey; A, A. Abuelwafa; T, Soga

2016-06-01

Alternating current (AC) conductivity and dielectric properties of thermally evaporated Au/PtOEP/Au thin films are investigated each as a function of temperature (303 K-473 K) and frequency (50 Hz-5 MHz). The frequency dependence of AC conductivity follows the Jonscher universal dynamic law. The AC-activation energies are determined at different frequencies. It is found that the correlated barrier hopping (CBH) model is the dominant conduction mechanism. The variation of the frequency exponent s with temperature is analyzed in terms of the CBH model. Coulombic barrier height W m , hopping distance R ω , and the density of localized states N(E F) are valued at different frequencies. Dielectric constant ɛ 1(ω,T) and dielectric loss ɛ 2(ω,T) are discussed in terms of the dielectric polarization process. The dielectric modulus shows the non-Debye relaxation in the material. The extracted relaxation time by using the imaginary part of modulus (M″) is found to follow the Arrhenius law.

Influence of external factors on the self-assembly of two structurally related antidepressant drugs: a thermodynamic study

NASA Astrophysics Data System (ADS)

Gutiérrez-Pichel, Manuel; Attwood, David; Taboada, Pablo; Mosquera, Víctor

Apparent molal volumes and adiabatic compressibilities of aqueous solutions of the amphiphilic antidepressant drugs imipramine and desipramine hydrochlorides have been determined from density and ultrasound velocity measurements in the temperature range 288.15-313.15 K in buffered solution of pH 3.0 and 5.5. Critical concentrations for aggregation of these drugs were obtained from inflections on the plots of the sound velocity against drug concentration. Positive deviation from the Debye-Hückel limiting law of the apparent molal volume of imipramine provides evidence of limited association at concentrations below the critical concentration over the temperature range studied. Apparent molal adiabatic compressibilities of the aggregates formed by the drugs, calculated by combining the ultrasound velocity and density data, were typical of those for a stacked aggregate. The critical concentration and energy involved in the aggregation process of these drugs have been evaluated using isothermal titration calorimetry. The solvent-aggregate interactions have been discussed from compressibility and calorimetry data.

First PIC simulations modeling the interaction of ultra-intense lasers with sub-micron, liquid crystal targets

NASA Astrophysics Data System (ADS)

McMahon, Matthew; Poole, Patrick; Willis, Christopher; Andereck, David; Schumacher, Douglass

2014-10-01

We recently introduced liquid crystal films as on-demand, variable thickness (50-5000 nanometers), low cost targets for intense laser experiments. Here we present the first particle-in-cell (PIC) simulations of short pulse laser excitation of liquid crystal targets treating Scarlet (OSU) class lasers using the PIC code LSP. In order to accurately model the target evolution, a low starting temperature and field ionization model are employed. This is essential as large starting temperatures, often used to achieve large Debye lengths, lead to expansion of the target causing significant reduction of the target density before the laser pulse can interact. We also present an investigation of the modification of laser pulses by very thin targets. This work was supported by the DARPA PULSE program through a grant from ARMDEC, by the US Department of Energy under Contract No. DE-NA0001976, and allocations of computing time from the Ohio Supercomputing Center.

Electrical detection of ortho–para conversion in fullerene-encapsulated water

PubMed Central

Meier, Benno; Mamone, Salvatore; Concistrè, Maria; Alonso-Valdesueiro, Javier; Krachmalnicoff, Andrea; Whitby, Richard J.; Levitt, Malcolm H.

2015-01-01

Water exists in two spin isomers, ortho and para, that have different nuclear spin states. In bulk water, rapid proton exchange and hindered molecular rotation obscure the direct observation of two spin isomers. The supramolecular endofullerene H2O@C60 provides freely rotating, isolated water molecules even at cryogenic temperatures. Here we show that the bulk dielectric constant of this substance depends on the ortho/para ratio, and changes slowly in time after a sudden temperature jump, due to nuclear spin conversion. The attribution of the effect to ortho–para conversion is validated by comparison with nuclear magnetic resonance and quantum theory. The change in dielectric constant is consistent with an electric dipole moment of 0.51±0.05 Debye for an encapsulated water molecule, indicating the partial shielding of the water dipole by the encapsulating cage. The dependence of bulk dielectric constant on nuclear spin isomer composition appears to be a previously unreported physical phenomenon. PMID:26299447

Impedance Spectroscopy Study of the Ferroelectric Pb0.8K0.1Dy0.1Nb2O6 Ceramics

NASA Astrophysics Data System (ADS)

Rao, K. Sambasiva; Latha, T. Swarna; Krishna, P. Murali; Prasad, D. Madhava

Polycrystalline Dy-modified Pb1-xK2xNb2O6 (PKN) ferroelectric ceramic with a general formula Pb1-xK2x-3yMyNb2O6 for x=0.20, y=0.10 and M=Dy, have been prepared by the solid-state reaction route. The X-ray diffraction (XRD) studies of the material at room temperature revealed orthorhombic structure with lattice parameters a=17.701 Å, b=17.958 Å and c=3.883 Å. The dielectric anomaly with a sharp peak is observed at 430°C. The impedance plots are used as a tool to analyze the sample behavior as a function of frequency. The grain and grain boundary contributions are estimated. The modulus mechanism indicates the non-Debye type relaxation. The activation energy value near the phase transition temperature has been found to be different in the above TC from AC conductivity measurements.

Ion and electron sheath characteristics in a low density and low temperature plasma

NASA Astrophysics Data System (ADS)

Borgohain, Binita; Bailung, H.

2017-11-01

Ion and electron sheath characteristics in a low electron temperature (Te ˜ 0.25-0.40 eV) and density (ne ˜ 106-107 cm-3) plasma are described. The plasma is produced in the experimental volume through diffusion from a hot cathode discharge plasma source by using a magnetic filter. The electron energy distribution function in the experimental plasma volume is measured to be a narrow Maxwellian distribution indicating the absence of primary and energetic electrons which are decoupled in the source side by the cusp magnetic field near the filter. An emissive probe is used to measure the sheath potential profiles in front of a metal plate biased negative and positive with respect to the plasma potential. For a positive plate bias, the electron density decreases considerably and the electron sheath expands with a longer presheath region compared to the ion sheath. The sheath potential structures are found to follow the Debye sheath model.

A liquid-He cryostat for structural and thermal disorder studies by X-ray absorption.

PubMed

Bouamrane, F; Ribbens, M; Fonda, E; Adjouri, C; Traverse, A

2003-07-01

A new device operating from 4.2 to 300 K is now installed on the hard X-ray station of the DCI ring in LURE in order to measure absorption coefficients. This liquid-He bath device has three optical windows. One allows the incident beam to impinge on the sample, one located at 180 degrees with respect to the sample allows transmitted beams to be detected, and another located at 90 degrees is used to detect emitted photons. Total electron yield detection mode is also possible thanks to a specific sample holder equipped with an electrode that collects the charges created by the emitted electrons in the He gas brought from the He bath around the sample. The performance of the cryostat is described by measurements of the absorption coefficients versus the temperature for Cu and Co foils. For comparison, the absorption coefficient is also measured for Cu clusters. As expected from dimension effects, the Debye temperature obtained for the clusters is lower than that of bulk Cu.

Mechanical relaxation in a Zr-based bulk metallic glass: Analysis based on physical models

NASA Astrophysics Data System (ADS)

Qiao, J. C.; Pelletier, J. M.

2012-08-01

The mechanical relaxation behavior in a Zr55Cu30Ni5Al10 bulk metallic glass is investigated by dynamic mechanical analysis in both temperature and frequency domains. Master curves can be obtained for the storage modulus G' and for the loss modulus G'', confirming the validity of the time-temperature superposition principle. Different models are discussed to describe the main (α) relaxation, e.g., Debye model, Havriliak-Negami (HN) model, Kohlrausch-Williams-Watt (KWW) model, and quasi-point defects (QPDs) model. The main relaxation in bulk metallic glass cannot be described using a single relaxation time. The HN model, the KWW model, and the QPD theory can be used to fit the data of mechanical spectroscopy experiments. However, unlike the HN model and the KWW model, some physical parameters are introduced in QPD model, i.e., atomic mobility and correlation factor, giving, therefore, a new physical approach to understand the mechanical relaxation in bulk metallic glasses.

Two independent measurements of Debye lengths in doped nonpolar liquids.

PubMed

Prieve, D C; Hoggard, J D; Fu, R; Sides, P J; Bethea, R

2008-02-19

Electric current measurements were performed between 2.5 cm x 7.5 cm parallel-plate electrodes separated by 1.2 mm of heptane doped with 0-15% w/w poly(isobutylene succinimide) (PIBS) having a molecular weight of about 1700. The rapid (microsecond) initial charging of the capacitor can be used to infer the dielectric constant of the solution. The much slower decay of current arising from the polarization of electrodes depends on the differential capacitance of the diffuse clouds of charge carriers accumulating next to each electrode and on the ohmic resistance of the fluid. Using the Gouy-Chapman model for the differential capacitance, Debye lengths of 80-600 nm were deduced that decrease with increasing concentration of PIBS. Values of the Debye lengths were confirmed by performing independent measurements of double-layer repulsion between a 6 microm polystyrene (PS) latex sphere and a PS-coated glass plate using total internal reflection microscopy in the same solutions. The charge carriers appear to be inverted PIBS micelles having apparent Stokes diameters of 20-40 nm. Dynamic light scattering reveals a broad distribution of sizes having an intensity-averaged diameter of 15 nm. This smaller size might arise (1) from overestimating the electrophoretic mobility of micelles by treating them as point charges or (2) because charged micelles are larger on average than uncharged micelles. When Faradaic reactions and zeta potentials on the electrodes can be neglected, such current versus time experiments yield values for the Debye length and ionic strength with less effort than force measurements. To obtain the concentration of charge carriers from measurements of conductivity, the mobility of the charge carriers must be known.

Weak polyelectrolyte complexation driven by associative charging.

PubMed

Rathee, Vikramjit S; Zervoudakis, Aristotle J; Sidky, Hythem; Sikora, Benjamin J; Whitmer, Jonathan K

2018-03-21

Weak polyelectrolytes are relevant for a wide range of fields; in particular, they have been investigated as "smart" materials for chemical separations and drug delivery. The charges on weak polyelectrolytes are dynamic, causing polymer chains to adopt different equilibrium conformations even with relatively small changes to the surrounding environment. Currently, there exists no comprehensive picture of this behavior, particularly where polymer-polymer interactions have the potential to affect charging properties significantly. In this study, we elucidate the novel interplay between weak polyelectrolyte charging and complexation behavior through coupled molecular dynamics and Monte Carlo simulations. Specifically, we investigate a model of two equal-length and oppositely charging polymer chains in an implicit salt solution represented through Debye-Hückel interactions. The charging tendency of each chain, along with the salt concentration, is varied to determine the existence and extent of cooperativity in charging and complexation. Strong cooperation in the charging of these chains is observed at large Debye lengths, corresponding to low salt concentrations, while at lower Debye lengths (higher salt concentrations), the chains behave in apparent isolation. When the electrostatic coupling is long-ranged, we find that a highly charged chain strongly promotes the charging of its partner chain, even if the environment is unfavorable for an isolated version of that partner chain. Evidence of this phenomenon is supported by a drop in the potential energy of the system, which does not occur at the lower Debye lengths where both potential energies and charge fractions converge for all partner chain charging tendencies. The discovery of this cooperation will be helpful in developing "smart" drug delivery mechanisms by allowing for better predictions for the dissociation point of delivery complexes.

Weak polyelectrolyte complexation driven by associative charging

NASA Astrophysics Data System (ADS)

Rathee, Vikramjit S.; Zervoudakis, Aristotle J.; Sidky, Hythem; Sikora, Benjamin J.; Whitmer, Jonathan K.

2018-03-01

Weak polyelectrolytes are relevant for a wide range of fields; in particular, they have been investigated as "smart" materials for chemical separations and drug delivery. The charges on weak polyelectrolytes are dynamic, causing polymer chains to adopt different equilibrium conformations even with relatively small changes to the surrounding environment. Currently, there exists no comprehensive picture of this behavior, particularly where polymer-polymer interactions have the potential to affect charging properties significantly. In this study, we elucidate the novel interplay between weak polyelectrolyte charging and complexation behavior through coupled molecular dynamics and Monte Carlo simulations. Specifically, we investigate a model of two equal-length and oppositely charging polymer chains in an implicit salt solution represented through Debye-Hückel interactions. The charging tendency of each chain, along with the salt concentration, is varied to determine the existence and extent of cooperativity in charging and complexation. Strong cooperation in the charging of these chains is observed at large Debye lengths, corresponding to low salt concentrations, while at lower Debye lengths (higher salt concentrations), the chains behave in apparent isolation. When the electrostatic coupling is long-ranged, we find that a highly charged chain strongly promotes the charging of its partner chain, even if the environment is unfavorable for an isolated version of that partner chain. Evidence of this phenomenon is supported by a drop in the potential energy of the system, which does not occur at the lower Debye lengths where both potential energies and charge fractions converge for all partner chain charging tendencies. The discovery of this cooperation will be helpful in developing "smart" drug delivery mechanisms by allowing for better predictions for the dissociation point of delivery complexes.

On the Debye–Hückel effect of electric screening

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

Campos, L. M. B. C.; Lau, F. J. P.

2014-07-15

The paper considers non-linear self-consistent electric potential equation (Sec. I), due to a cloud made of a single species of electric charges, satisfying a Boltzmann distribution law (Sec. II). Exact solutions are obtained in a simple logarithmic form, in three cases: (Sec. III) spherical radial symmetry; (Sec. IV) plane parallel symmetry; (Sec. V) a special case of azimuthal-cylindrical symmetry. All these solutions, and their transformations (Sec. VI), involve the Debye-Hückel radius; the latter was originally defined from a solution of the linearized self-consistent potential equation. Using an exact solution of the self-consistent potential equation, the distance at which the potentialmore » vanishes differs from the Debye-Hückel radius by a factor of √(2). The preceding (Secs. II–VI) simple logarithmic exact solutions of the self-consistent potential equations involve no arbitrary constants, and thus are special or singular integrals not the general integral. The general solution of the self-consistent potential equation is obtained in the plane parallel case (Sec. VII), and it involves two arbitrary constants that can be reduced to one via a translation (Sec. VIII). The plots of dimensionless potential (Figure 1), electric field (Figure 2), charge density (Figure 3), and total charge between ζ and infinity (Figure 4), versus distance normalized to Debye-Hückel radius ζ ≡ z/a, show that (Sec. IX) there is a continuum of solutions, ranging from a charge distribution concentrated inside the Debye-Hückel radius to one spread-out beyond it. The latter case leads to the limiting case of logarithmic potential, and stronger electric field; the former case, of very concentrated charge distribution, leads to a fratricide effect and weaker electric field.« less

40 years of mineral elasticity: a critical review and a new parameterisation of equations of state for mantle olivines and diamond inclusions

NASA Astrophysics Data System (ADS)

Angel, Ross J.; Alvaro, Matteo; Nestola, Fabrizio

2018-02-01

Elasticity is a key property of materials, not only for predicting volumes and densities of minerals at the pressures and temperatures in the interior of the Earth, but also because it is a major factor in the energetics of structural phase transitions, surface energies, and defects within minerals. Over the 40 years of publication of Physics and Chemistry of Minerals, great progress has been made in the accuracy and precision of the measurements of both volumes and elastic tensors of minerals and in the pressures and temperatures at which the measurements are made. As an illustration of the state of the art, all available single-crystal data that constrain the elastic properties and pressure-volume-temperature equation of state (EoS) of mantle-composition olivine are reviewed. Single-crystal elasticity measurements clearly distinguish the Reuss and Voigt bulk moduli of olivine at all conditions. The consistency of volume and bulk modulus data is tested by fitting them simultaneously. Data collected at ambient pressure and data collected at ambient temperature up to 15 GPa are consistent with a Mie-Grünesien-Debye thermal-pressure EoS in combination with a third-order Birch-Murnaghan (BM) compressional EoS, the parameter V 0 = 43.89 cm3 mol-1, isothermal Reuss bulk modulus K_{TR,0} = 126.3(2){ GPa}, K^'_{TR,0} = 4.54(6), a Debye temperature θD = 644(9){K}, and a Grüneisen parameter γ 0 = 1.044(4), whose volume dependence is described by q = 1.9(2). High-pressure softening of the bulk modulus at room temperature, relative to this EoS, can be fit with a fourth-order BM EoS. However, recent high- P, T Brillouin measurements are incompatible with these EoS and the intrinsic physics implied by it, especially that ( {partial K^'_{TR} }/partial T )P > 0. We introduce a new parameterisation for isothermal-type EoS that scales both the Reuss isothermal bulk modulus and its pressure derivative at temperature by the volume, K_{TR} (T,P = 0) = K_{TR,0} [ {{V0 }/V(T)} ]^{{δT }} and K^'_{TR} (T,P = 0) = K^'_{TR,0} [ {V(T)/{V_{0 }}} ]^{{δ^', to ensure thermodynamic correctness at low temperatures. This allows the elastic softening implied by the high- P, T Brillouin data for mantle olivine to be fit simultaneously and consistently with the same bulk moduli and pressure derivatives (at room temperature) as the MGD EoS, and with the additional parameters of α V0 = 2.666(9) × 10-5 K-1, θE = 484(6), δT = 5.77(8), and δ^' = -3.5(1.1). The effects of the differences between the two EoS on the calculated density, volume, and elastic properties of olivine at mantle conditions and on the calculation of entrapment conditions of olivine inclusions in diamonds are discussed, and approaches to resolve the current uncertainties are proposed.

Iron-rich Oxides at the Core-mantle Boundary

NASA Astrophysics Data System (ADS)

Wicks, J. K.; Jackson, J. M.; Sturhahn, W.; Bower, D. J.; Zhuravlev, K. K.; Prakapenka, V.

2013-12-01

Seismic observations near the base of the core-mantle boundary (CMB) have detected 5-20 km thick patches in which the seismic wave velocities are reduced by up to 30%. These ultra-low velocity zones (ULVZs) have been interpreted as aggregates of partially molten material (e.g. Williams and Garnero 1996, Hernlund and Jellinek, 2010) or as solid, iron-enriched residues (e.g. Knittle and Jeanloz, 1991; Mao et al., 2006; Wicks et al., 2010), typically based on proposed sources of velocity reduction. The stabilities of these structure types have been explored through dynamic models that have assembled a relationship between ULVZ stability and density (Hernlund and Tackley, 2007; Bower et al., 2010). Now, to constrain the chemistry and mineralogy of ULVZs, more information is needed on the relationship between density and sound velocity of candidate phases. We present the pressure-volume-temperature equation of state of (Mg0.06 57Fe0.94)O determined up to pressures of 120 GPa and temperatures of 2000 K. Volume was measured with X-ray diffraction at beamline 13-ID-D of the Advanced Photon Source (APS), where high pressures and temperatures are achieved in a diamond anvil cell with in-situ laser heating. Sample assemblies were prepared using dehydrated NaCl as an insulator and neon as a pressure transmitting medium. We present results with and without iron as a buffer and thermal pressure gauge. We have also determined the room temperature Debye velocity (VD) of (Mg0.06 57Fe0.94)O using nuclear resonant inelastic x-ray scattering and in-situ X-ray diffraction, up to 80 GPa at 3-ID-B of the APS. The effect of the electronic environment of the iron sites on the velocities was tracked in-situ using synchrotron Moessbauer spectroscopy. Using our measured equation of state, the seismically relevant compressional (VP) and shear (VS) wave velocities were calculated from the Debye velocities. We combine these studies with a simple mixing model to predict the properties of a solid ULVZ and show that a small amount of iron-rich (Mg,Fe)O can greatly reduce the average sound velocity of an aggregate assemblage. When combined with a geodynamic model of a solid ULVZ (Bower et al., 2011), we can directly correlate inferred sound velocities to mineralogy and predicted ULVZ shapes. In this presentation, our combined geodynamic and mineral physics model of a solid ULVZ will be used to explore the relationship between the observed sound velocities and mineralogy of ULVZs with added insight into ULVZ morphology.

Structural, electronic, magnetic, elastic, and thermal properties of Co-based equiatomic quaternary Heusler alloys

NASA Astrophysics Data System (ADS)

Paudel, Ramesh; Zhu, Jingchuan

2018-05-01

In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 Å respectively. The calculated magnetic moments are 1.01μB /fu , 2μB /fu and 1μB /fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, Mt =Zt - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities (Cv) are investigated by utilizing the quasi-harmonic Debye model.

The polarized Debye sheath effect on Kadomtsev-Petviashvili electrostatic structures in strongly coupled dusty plasma

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

Shahmansouri, M.; Alinejad, H.

2015-04-15

We give a theoretical investigation on the dynamics of nonlinear electrostatic waves in a strongly coupled dusty plasma with strong electrostatic interaction between dust grains in the presence of the polarization force (i.e., the force due to the polarized Debye sheath). Adopting a reductive perturbation method, we derived a three-dimensional Kadomtsev-Petviashvili equation that describes the evolution of weakly nonlinear electrostatic localized waves. The energy integral equation is used to study the existence domains of the localized structures. The analysis provides the localized structure existence region, in terms of the effects of strong interaction between the dust particles and polarization force.

Solvent free tin oxide nanoparticle for gas sensing application

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

Ranjan, Pranay, E-mail: pranjan@iitp.ac.in; Thakur, Ajay D.; Centre for Energy and Environment, Indian Institute of Technology Patna, Patliputra, Patna 800013 India

2016-05-06

A new modified technique of synthesizing tin oxide nanoparticles with crystallite size of 2 nm to 6 nm has been developed. Surface area of the nanoparticle has been increased as we approached towards the Debye length. Such a techniques for approaching the Debye length is expected to bring remarkable changes in the properties of resistive based gas sensors. The technique used here is less toxic, economical and has high yield. Phase purity, size, shape and composition has been investigated using x-ray diffraction, micro Raman, scanning electron microscopy and energy dispersive x ray spectroscopy. While surface area has been calculated through Brunaur-Emmett-Teller (BET).

Thermodynamic properties of fullerite C70

NASA Astrophysics Data System (ADS)

Rekhviashvili, S. Sh.

2017-08-01

A new expression for the isochoric heat capacity and the equation of state of fullerite C70 are obtained in the framework of a quantum-statistical method. Analogs of the Debye law and Dulong-Petit law for this fullerite are formulated. Fullerene C70 molecules are modeled by isotropic quantum oscillators under the assumption that their nonsphericity weakly influences the thermodynamic properties of the condensed phase. The intramolecular oscillations of carbon atoms are described using the Debye theory and the cold contribution to the free energy of fullerite is calculated using the Lennard-Jones pair potential for fullerene molecules. A comparison of the proposed theory to experiment shows good agreement.

A modified Rayleigh-Gans-Debye formula for small angle X-ray scattering by interstellar dust grains

NASA Astrophysics Data System (ADS)

Sharma, Subodh K.

2015-05-01

A widely used approximation in studies relating to small angle differential scattering cross-section of X-rays scattered by interstellar dust grains is the well known Rayleigh-Gans-Debye approximation (RGDA). The validity of this approximation, however, is limited only to X-ray energies greater than about 1 keV. At lower energies, this approximation overestimates the exact results. In this paper a modification to the RGDA is suggested. It is shown that a combination of the RGDA with Ramsauer approximation retains the formal simplicity of the RGDA and also yields good agreement with Mie computations at all X-ray energies.

Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

NASA Astrophysics Data System (ADS)

Van Hung, Nguyen; Toan, Nguyen Cong; Ba Duc, Nguyen; Vuong, Dinh Quoc

2015-08-01

Thermodynamic properties of semiconductor compounds have been studied based on Debye-Waller factors (DWFs) described by the mean square displacement (MSD) which has close relation with the mean square relative displacement (MSRD). Their analytical expressions have been derived based on the statistical moment method (SMM) and the empirical many-body Stillinger-Weber potentials. Numerical results for the MSDs of GaAs, GaP, InP, InSb, which have zinc-blende structure, are found to be in reasonable agreement with experiment and other theories. This paper shows that an elements value for MSD is dependent on the binary semiconductor compound within which it resides.

Analysis of microfluidic flow driven by electrokinetic and pressure forces

NASA Astrophysics Data System (ADS)

Chen, Chien-Hsin

2011-12-01

This work presents an analysis of microfluidic flow introduced by mixed electrokinetic force and pressure gradient. Analytical solutions are presented for the case of constant surface heat flux, taking the Joule heating effect into account. The present problem is governed by two scale ratios and the dimensionless source term. The two important ratios are the length scale ratio e (the ratio of Debye length to the tube radius R) and the velocity scale ratio Γ (the ratio of the pressuredriven velocity scale for Poiseuille flow to Helmholtz-Smoluchowski velocity for electroosmotic flow). For mixed electroosmotic and pressure-driven flow, the resulting velocity profile is the superimposed effect of both electroosmotic and Poiseuille flow phenomena. It is found that the velocity profile decreases as e increases and the normalized temperature profiles across the tube increases monotonously form the core to the wall. The maximum dimensionless temperature is observed at the wall and the wall temperature increases with increasing Joule heating. Also, the temperature is increased with increasing the value of ɛ . The fully developed Nusselt number takes the maximum value at the limiting case of ɛ --> 0 , and then decreases with increasing ɛ . Moreover, the Nusselt number decreases with Γ and then goes asymptotically to the limit of Poiseuille flow as Γ --> ∞ , where the flow is dominated by the pressure force.

Thermoelectric Materials

NASA Astrophysics Data System (ADS)

Gao, Peng; Berkun, Isil; Schmidt, Robert D.; Luzenski, Matthew F.; Lu, Xu; Bordon Sarac, Patricia; Case, Eldon D.; Hogan, Timothy P.

2014-06-01

Mg2(Si,Sn) compounds are promising candidate low-cost, lightweight, nontoxic thermoelectric materials made from abundant elements and are suited for power generation applications in the intermediate temperature range of 600 K to 800 K. Knowledge on the transport and mechanical properties of Mg2(Si,Sn) compounds is essential to the design of Mg2(Si,Sn)-based thermoelectric devices. In this work, such materials were synthesized using the molten-salt sealing method and were powder processed, followed by pulsed electric sintering densification. A set of Mg2.08Si0.4- x Sn0.6Sb x (0 ≤ x ≤ 0.072) compounds were investigated, and a peak ZT of 1.50 was obtained at 716 K in Mg2.08Si0.364Sn0.6Sb0.036. The high ZT is attributed to a high electrical conductivity in these samples, possibly caused by a magnesium deficiency in the final product. The mechanical response of the material to stresses is a function of the elastic moduli. The temperature-dependent Young's modulus, shear modulus, bulk modulus, Poisson's ratio, acoustic wave speeds, and acoustic Debye temperature of the undoped Mg2(Si,Sn) compounds were measured using resonant ultrasound spectroscopy from 295 K to 603 K. In addition, the hardness and fracture toughness were measured at room temperature.

Joule heating effects on electromagnetohydrodynamic flow through a peristaltically induced micro-channel with different zeta potential and wall slip

NASA Astrophysics Data System (ADS)

Ranjit, N. K.; Shit, G. C.

2017-09-01

This paper aims to develop a mathematical model for magnetohydrodynamic flow of biofluids through a hydrophobic micro-channel with periodically contracting and expanding walls under the influence of an axially applied electric field. The velocity slip effects have been taken into account at the channel walls by employing different slip lengths due to hydrophobic gating. Different temperature jump factors have also been used to investigate the thermomechanical interactions at the fluid-solid interface. The electromagnetohydrodynamic flow in a microchannel is simplified under the framework of Debye-Hückel linearization approximation. We have derived the closed-form solutions for the linearized dimensionless boundary value problem under the assumptions of long wave length and low Reynolds number. The axial velocity, temperature, pressure distribution, stream function, wall shear stress and the Nusselt number have been appraised for diverse values of the parameters approaching into the problem. Our main focus is to determine the effects of different zeta potential on the axial velocity and temperature distribution under electromagnetic environment. This study puts forward an important observation that the different zeta potential plays an important role in controlling fluid velocity. The study further reveals that the temperature increases significantly with the Joule heating parameter and the Brinkman number (arises due to the dissipation of energy).

Dielectric relaxation studies of binary mixture of β-picoline and methanol using time domain reflectometry at different temperatures

NASA Astrophysics Data System (ADS)

Trivedi, C. M.; Rana, V. A.; Hudge, P. G.; Kumbharkhane, A. C.

2016-08-01

Complex permittivity spectra of binary mixtures of varying concentrations of β-picoline and Methanol (MeOH) have been obtained using time domain reflectometry (TDR) technique over frequency range 10 MHz to 25 GHz at 283.15, 288.15, 293.15 and 298.15 K temperatures. The dielectric relaxation parameters namely static permittivity (ɛ0), high frequency limit permittivity (ɛ∞1) and the relaxation time (τ) were determined by fitting complex permittivity data to the single Debye/Cole-Davidson model. Complex nonlinear least square (CNLS) fitting procedure was carried out using LEVMW software. The excess permittivity (ɛ0E) and the excess inverse relaxation time (1/τ)E which contain information regarding molecular structure and interaction between polar-polar liquids were also determined. From the experimental data, parameters such as effective Kirkwood correlation factor (geff), Bruggeman factor (fB) and some thermo dynamical parameters have been calculated. Excess parameters were fitted to the Redlich-Kister polynomial equation. The values of static permittivity and relaxation time increase nonlinearly with increase in the mol-fraction of MeOH at all temperatures. The values of excess static permittivity (ɛ0E) and the excess inverse relaxation time (1/τ)E are negative for the studied β-picoline — MeOH system at all temperatures.

Single phase Pb0.7Bi0.3Fe0.65Nb0.35O3 multiferroic: Neutron diffraction, impedance and modulus studies

NASA Astrophysics Data System (ADS)

Dadami, Sunanda T.; Matteppanvar, Shidaling; Shivaraja, I.; Rayaprol, Sudhindra; Deshpande, S. K.; Angadi, Basavaraj

2018-04-01

The Pb0.7Bi0.3Fe0.65Nb0.35O3 (PBFNO) multiferroic solid solution was synthesized by using single step solid state reaction method. Single phase formation was confirmed through room temperature (RT) X Ray Diffraction (XRD) and Neutron Diffraction (ND). Rietveld refinement was used to perform the structural analysis using FullProf Suite program. RT XRD and ND patterns well fitted with monoclinic structure (Cm space group) and cell parameters from the ND data are found to be a = 5.6474(4) Å, b = 5.6415(3) Å, c = 3.9992(3) Å and β = 89.95(2)°. ND data at RT exhibits G-type antiferromagnetic structure. The electrical properties (impedance and modulus) of PBFNO were studied as a function of frequency (100 Hz - 5 MHz) and temperature (133 K - 293 K) by Impedance spectroscopy technique. Impedance and modulus spectroscopy studies confirm the contribution to the conductivity is from grains only and the relaxation is of non-Debye type. The PBFNO sample exhibits negative temperature coefficient of resistance (NTCR) behaviour. PBFNO is found be a potential candidate for RT applications.

Studies on the effect of acid treated TiO{sub 2} on the electrical and tensile properties of hexanoyl chitosan-polystyrene-LiCF{sub 3}SO{sub 3} composite polymer electrolytes

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

Hanif, Nur Shazlinda Muhammad; Shahril, Nur Syuhada Mohd; Azmar, Amisha

2015-08-28

Composite polymer electrolytes (CPEs) comprised of hexanoyl chitosan:polystyrene (90:10) blend, lithium triflouromethanesulfonate (LiCF{sub 3}SO{sub 3}) salt and titanium oxide (TiO{sub 2}) filler were prepared by solution casting technique. The TiO{sub 2} fillers were treated with 2% sulphuric acid (H{sub 2}SO{sub 4}) aqueous solution. The effect of acid treated TiO{sub 2} on the electrical and tensile properties of the electrolytes were investigated. Acid treated TiO{sub 2} decreased the electrolyte conductivity. Both the dielectric constant and dielectric loss decrease with increasing frequency and increases with increasing temperature. Relaxation times for ionic carriers were extracted from the loss tangent maximum peak at variousmore » temperatures. A distribution of relaxation time implied the non-Debye response. At all frequencies, ac conductivity increases with increasing temperature. An enhancement in the Young’s modulus was observed with the addition of TiO{sub 2}. The Young’s modulus increases with increasing TiO{sub 2} content. This is discussed using the percolation concept.« less

Structural, dielectric and impedance characteristics of lanthanum-modified BiFeO3-PbTiO3 electronic system

NASA Astrophysics Data System (ADS)

Pradhan, S. K.; Das, S. N.; Bhuyan, S.; Behera, C.; Padhee, R.; Choudhary, R. N. P.

2016-06-01

A lanthanum-modified BiFeO3-PbTiO3 binary electronic system has been fabricated by a high-temperature solid-state reaction technique. The structural, dielectric and electrical properties of a single phase of multicomponent system are investigated to understand its ferroelectrics as well as relaxation behavior. The X-ray diffraction structural analysis substantiates the formation of a new stable phase of tetragonal system (with a large c/a ratio 1.23) without any trace of impurity phase. The electrical behavior of the processed material is characterized through impedance spectroscopy in a wide frequency range (1 kHz-1 MHz) over a temperature range of 25-500 °C. It is observed that the substitution of lanthanum-modified PbTiO3 (PT) into BiFeO3 (BFO) reveals enviable multiferroic property which is evident from the ME coefficient measurement and ferroelectric loop. It also reduces the electrical leakage current or tangent loss. The ac conductivity of the solid solution increases with increase in frequency in the low-temperature region. The impedance spectroscopy of the synthesized material reflects the dielectric relaxation of non-Debye type.

Transport Regimes Spanning Magnetization-Coupling Phase Space

NASA Astrophysics Data System (ADS)

Baalrud, Scott D.; Tiwari, Sanat; Daligault, Jerome

2017-10-01

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed. The results suggest that magnetic fields may be used to assist ultracold neutral plasma experiments to reach regimes of stronger electron coupling by reducing heating of electrons in the direction perpendicular to the magnetic field.. By constraining electron motion along the direction of the magnetic field, the overall electron temperature is reduced nearly by a factor of three. A large temperature anisotropy develops as a result, which can be maintained for a long time in the regime of high electron magnetization. Work supported by LDRD project 20150520ER at LANL, AFOSR FA9550-16-1-0221 and US DOE Award DE-SC00161.

Influence of temperature and charge effects on thermophoresis of polystyrene beads⋆.

PubMed

Syshchyk, Olga; Afanasenkau, Dzmitry; Wang, Zilin; Kriegs, Hartmut; Buitenhuis, Johan; Wiegand, Simone

2016-12-01

We study the thermodiffusion behavior of spherical polystyrene beads with a diameter of 25 nm by infrared thermal diffusion Forced Rayleigh Scattering (IR-TDFRS). Similar beads were used to investigate the radial dependence of the Soret coefficient by different authors. While Duhr and Braun (Proc. Natl. Acad. Sci. U.S.A. 104, 9346 (2007)) observed a quadratic radial dependence Braibanti et al. (Phys. Rev. Lett. 100, 108303 (2008)) found a linear radial dependence of the Soret coefficient. We demonstrated that special care needs to be taken to obtain reliable thermophoretic data, because the measurements are very sensitive to surface properties. The colloidal particles were characterized by transmission electron microscopy and dynamic light scattering (DLS) experiments were performed. We carried out systematic thermophoretic measurements as a function of temperature, buffer and surfactant concentration. The temperature dependence was analyzed using an empirical formula. To describe the Debye length dependence we used a theoretical model by Dhont. The resulting surface charge density is in agreement with previous literature results. Finally, we analyze the dependence of the Soret coefficient on the concentration of the anionic surfactant sodium dodecyl sulfate (SDS), applying an empirical thermodynamic approach accounting for chemical contributions.

Measurement of the Water Relaxation Time of ɛ-Polylysine Aqueous Solutions

NASA Astrophysics Data System (ADS)

Shirakashi, Ryo; Amano, Yuki; Yamada, Jun

2017-05-01

ɛ-Polylysine is an effective food preservative. In this paper, the β-relaxation time of ɛ-polylysine aqueous solutions, which represents the rotational speed of a single water molecule, was measured by broadband dielectric spectroscopy at various temperatures and concentrations. The broadband dielectric spectrum of each sample containing water ranging from 35 wt% to 75 wt% at temperatures ranging from 0°C to 25°C was measured using a co-axial semirigid cable probe. The measured dielectric spectra of the samples were composed of several Debye relaxation peaks, including a shortest single molecular rotational relaxation time of water, the β-relaxation time, longer than that of pure water. This result represents that ɛ-polylysine suppresses the molecular kinetics of water. It is also found that the β-relaxation time of an ɛ-polylysine solution that contained more than 35 wt% water showed a typical Arrhenius plot in the temperature range from 0°C to 25°C. The activation energy of each sample depends on the water content ratio of the sample. As indicated by its long β-relaxation time, ɛ-polylysine is expected to possess high abilities of suppressing freezing and ice coarsening.

Thermal vibrations in the metallic glass Cu64Zr36

NASA Astrophysics Data System (ADS)

Schönfeld, Bernd; Zemp, Jérôme; Stuhr, Uwe

2017-01-01

Neutrons with 14.7 and 34 meV energy were used to determine the elastic and inelastic part of the structure factor for the metallic glass Cu64Zr36 at 250 K. Based on the temperature dependence of the elastic scattering between 150 K and RT, an average mean-square displacement < {{u}2}> =0.027(3) ~{{{\\mathringA}}2} at 250 K is obtained. The experimental scattering-vector dependence of inelastic scattering in reference to elastic scattering is found to be well described by the Debye model. Both results are supported by molecular dynamics simulations. A procedure is presented to separate the elastic part also in total x-ray scattering. This allows the smearing of structural information due to thermal vibrations to be eliminated.

Frequency dependent dielectric properties of Sr doped NiO nanostructures

NASA Astrophysics Data System (ADS)

Siddique, M. Naseem; Ahmed, Ateeq; Ali, T.; Tripathi, P.

2018-05-01

Ni1-xSrxO (x=0.0, 0.02) nanoparticles have been synthesized using sol-gel method calcined at temperature 600 °C. The XRD analysis result revealed that the calcined sample has a cubic structure with single phase structure. We have calculated crystallite size of samples using both Debye-Sherrer and William Hall (W-H) method which are found to be 19.69 nm, 22.39 nm and 28.50 nm, 33.27 nm, respectively. TEM image reveals the formation of spherical shaped particles. In addition, dielectric properties have been studied using LCR measurement and found that ɛ', ɛ″ and tan δ are decreases with increase in frequency whereas ac conductivity increases with increase in frequency. This behavior may be explained using Maxwell-Wagner and Koop theory.

Bulk viscous corrections to screening and damping in QCD at high temperatures

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

Du, Qianqian; Dumitru, Adrian; Guo, Yun

2017-01-01

Non-equilibrium corrections to the distribution functions of quarks and gluons in a hot and dense QCD medium modify the \\hard thermal loops" (HTL). The HTLs determine the retarded, advanced, and symmetric (time-ordered) propagators for gluons with soft momenta as well as the Debye screening and Landau damping mass scales. Here, we compute such corrections to a thermal as well as to a non-thermal fixed point. The screening and damping mass scales are sensitive to the bulk pressure and hence to (pseudo-) critical dynamical scaling of the bulk viscosity in the vicinity of a second-order critical point. This could be reectedmore » in the properties of quarkonium bound states in the deconfined phase and in the dynamics of soft gluon fields.« less

Alloying effects on structural and thermal behavior of Ti{sub 1-x}Zr{sub x}C: A first principles study

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

Chauhan, Mamta, E-mail: mamta-physics@yahoo.co.in; Gupta, Dinesh C., E-mail: sosfizix@gmail.com

2016-05-06

The formation energy, equilibrium lattice parameter, bulk modulus, Debye temperature and heat capacity at constant volume have been calculated for TiC, ZrC, and their intermediate alloys (Ti{sub 1-x}Zr{sub x}C, x = 0,0.25.0.5,0.75,1) using first principles approach. The calculated values of lattice parameter and bulk modulus agree well with the available experimental and earlier theoretical reports. The variation of lattice parameter and bulk modulus with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}C has also been reported. The heat capacities of TiC, ZrC, and their intermediate alloys have been calculated by considering both vibrational and electronic contributions.

Universal fragment descriptors for predicting properties of inorganic crystals

NASA Astrophysics Data System (ADS)

Isayev, Olexandr; Oses, Corey; Toher, Cormac; Gossett, Eric; Curtarolo, Stefano; Tropsha, Alexander

2017-06-01

Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities. The prediction's accuracy compares well with the quality of the training data for virtually any stoichiometric inorganic crystalline material, reciprocating the available thermomechanical experimental data. The universality of the approach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments. The representations require only minimal structural input allowing straightforward implementations of simple heuristic design rules.

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.

LETTER TO THE EDITOR: Green emission and bandgap narrowing due to two-photon excitation in thin film CdS formed by spray pyrolysis

NASA Astrophysics Data System (ADS)

Ullrich, B.; Schroeder, R.

2001-08-01

Thin (10 µm) film CdS on Pyrex® formed by spray pyrolysis is excited below the gap at 804 nm with 200 fs laser pulses at room temperature. Excitation intensities up to 250 GW cm-2 evoke green bandgap emission due to two-photon transitions. This two-photon photoluminescence does not show a red emission contribution in contrast to the single-photon excited emission, which is dominated by broad emission in the red spectral range. It is demonstrated that two-photon excitation causes photo-induced bandgap narrowing due to Debye screening. At 250 GW cm-2 bandgap narrowing of 47 meV is observed, which corresponds to an excited electron density of 1.6×1018 cm-3.

Assessing exchange-correlation functionals for elasticity and thermodynamics of α -ZrW2O8 : A density functional perturbation theory study

NASA Astrophysics Data System (ADS)

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

2018-04-01

Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼ 2 % with PBEsol and ∼ 6 % with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP0 = 192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

Brownian rotational relaxation and power absorption in magnetite nanoparticles

NASA Astrophysics Data System (ADS)

Goya, G. F.; Fernandez-Pacheco, R.; Arruebo, M.; Cassinelli, N.; Ibarra, M. R.

2007-09-01

We present a study of the power absorption efficiency in several magnetite-based colloids, to asses their potential as magnetic inductive hyperthermia (MIH) agents. Relaxation times τ were measured through the imaginary susceptibility component χ″(T), and analyzed within Debye's theory of dipolar fluid. The results indicated Brownian rotational relaxation and allowed to calculate the hydrodynamic radius close to the values obtained from photon correlation. The study of the colloid performances as power absorbers showed no detectable increase of temperature for dextran-coated Fe 3O 4 nanoparticles, whereas a second Fe 3O 4-based dispersion of similar concentration could be heated up to 12 K after 30 min under similar experimental conditions. The different power absorption efficiencies are discussed in terms of the magnetic structure of the nanoparticles.

Ferrite HOM Absorber for the RHIC ERL

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

Hahn,H.; Choi, E.M.; Hammons, L.

A superconducting Energy Recovery Linac is under construction at Brookhaven National Laboratory to serve as test bed for RHIC upgrades. The damping of higher-order modes in the superconducting five-cell cavity for the Energy-Recovery linac at RHIC is performed exclusively by two ferrite absorbers. The ferrite properties have been measured in ferrite-loaded pill box cavities resulting in the permeability values given by a first-order Debye model for the tiled absorber structure and an equivalent permeability value for computer simulations with solid ring dampers. Measured and simulated results for the higher-order modes in the prototype copper cavity are discussed. First room-temperature measurementsmore » of the finished niobium cavity are presented which confirm the effective damping of higher-order modes in the ERL. by the ferrite absorbers.« less

Structural stability, elastic and thermodynamic properties of Au-Cu alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Kong, Ge-Xing; Ma, Xiao-Juan; Liu, Qi-Jun; Li, Yong; Liu, Zheng-Tang

2018-03-01

Using first-principles calculations method based on density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) implementation of the generalized gradient approximation (GGA), we investigate the structural, elastic and thermodynamic properties of gold-copper intermetallic compounds (Au-Cu ICs). The calculated lattice parameters are in excellent agreement with experimental data. The elastic constants show that all the investigated Au-Cu alloys are mechanically stable. Elastic properties, including the shear modulus, Young's modulus, Poisson's ratio and Pugh's indicator, of the intermetallic compounds are evaluated and discussed, with special attention to the remarkable anisotropy displayed by Au-Cu ICs. Thermodynamic and transport properties including the Debye temperature, thermal conductivity and melting point are predicted from the averaged sound velocity and elastic moduli, using semi-empirical formulas.

Influence of rare earth ions on microstructural and optical properties of ZnO nanostructures

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

Riyajuddin, Sk., E-mail: riyaj5303@gmail.com; Ahmad, Shabbir; Faizan, M.

2016-05-23

Pure and 3% rare earth ions (Nd{sup 3+} & Gd{sup 3+}) doped ZnO samples were synthesized by sol-gel method, followed by annealing at temperature 450°C for 2hr. The samples were characterized by XRD, FTIR and UV-visible spectroscopy. XRD result confirmed single phase nature of all samples with crystalline structure. The average crystallite size of the doped samples found to be decreases as caculated using Debye-Scherrer’s formula. FTIR spectra indicate absorption band centered at 464 cm{sup −1} which is attributed to Zn-O lattice vibration. It confirms the formaton of compounds. UV-visible spectroscopy was used to study the optical properties and band gapmore » of the synthesised materials using Tauc’s relation.« less

Impedance spectroscopy studies in cobalt ferrite-reduced graphene oxide nanocomposite

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

Supriya, Sweety, E-mail: sweety@iitp.ac.in; Kumar, Sunil, E-mail: sunil.pph13@iitp.ac.in; Kar, Manoranjan, E-mail: mano@iitp.ac.in

2016-05-06

(1-x)Cobalt ferrite-(x)reduced graphene oxidenanocomposites with x=0, 0.1, 0.2 and 0.3 were prepared by the ultrasonic method. The crystal symmetry modification due to reduced graphene oxide and cobalt ferrite interaction has been studied by employing the X-ray diffraction technique. Morphology of the samples was studied by the Field emission scanning electron microscopy (FE-SEM). Study on electrical properties of the cobalt ferrite-reduced graphene oxide nanocomposites explores the possible application of these composites as anode material. Impedance decreases with an increase in frequency as well as temperature, which supports an increase in ac electrical conductivity. The modified Debye relaxation model can explain themore » behavior of impedance in cobalt ferrite-reduced graphene oxide nanocomposites.« less

Micromechanical and Electrical Properties of Monolithic Aluminum Nitride at High Temperatures

NASA Technical Reports Server (NTRS)

Goldsby, Jon C.

2000-01-01

Micromechanical spectroscopy of aluminum nitride reveals it to possess extremely low background internal friction at less than 1x10(exp-4) logarithmic decrement (log dec) from 20 to 1200 T. Two mechanical loss peaks were observed, the first at 350 C approximating a single Debye peak with a peak height of 60x10(exp-4) log dec. The second peak was seen at 950 'C with a peak height of 20x 10' log dec and extended from 200 to over 1200 C. These micromechanical observations manifested themselves in the electrical behavior of these materials. Electrical conduction processes were predominately intrinsic. Both mechanical and electrical relaxations appear to be thermally activated processes, with activation energies of 0.78 and 1.32 eV respectively.

Micromechanical and Electrical Properties of Monolithic Aluminum Nitride at High Temperatures

NASA Technical Reports Server (NTRS)

Goldsby, Jon C.

2001-01-01

Micromechanical spectroscopy of aluminum nitride reveals it to possess extremely low background internal friction at less than 1 x 10 (exp -4) logarithmic decrement (log dec.) from 20 to 1200 C. Two mechanical loss peaks were observed, the first at 350 C approximating a single Debye peak with a peak height of 60 x 10 (exp -4) log dec. The second peak was seen at 950 C with a peak height of 20 x 10 (exp -4) log dec. and extended from 200 to over 1200 C. These micromechanical observations manifested themselves in the electrical behavior of these materials. Electrical conduction processes were predominately intrinsic. Both mechanical and electrical relaxations appear to be thermally activated processes, with activation energies of 0.78 and 1.32 eV respectively.

Universal fragment descriptors for predicting properties of inorganic crystals.

PubMed

Isayev, Olexandr; Oses, Corey; Toher, Cormac; Gossett, Eric; Curtarolo, Stefano; Tropsha, Alexander

2017-06-05

Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities. The prediction's accuracy compares well with the quality of the training data for virtually any stoichiometric inorganic crystalline material, reciprocating the available thermomechanical experimental data. The universality of the approach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments. The representations require only minimal structural input allowing straightforward implementations of simple heuristic design rules.

Strain-engineering of Janus SiC monolayer functionalized with H and F atoms

NASA Astrophysics Data System (ADS)

Drissi, L. B.; Sadki, K.; Kourra, M.-H.; Bousmina, M.

2018-05-01

Based on ab initio density functional theory calculations, the structural, electronic, mechanical, acoustic, thermodynamic, and piezoelectric properties of (F,H) Janus SiC monolayers are studied. The new set of derivatives shows buckled structures and different band gap values. Under strain, the buckling changes and the structures pass from semiconducting to metallic. The elastic limits and the metastable regions are determined. The Young's modulus and Poisson ratio reveal stronger behavior for the modified conformers with respect to graphene. The values of the Debye temperature make the new materials suitable for thermal application. Moreover, all the conformers show in-plane and out-of-plane piezoelectric responses comparable with known two-dimensional materials. If engineered, such piezoelectric Janus structures may be promising materials for various nanoelectromechanical applications.

Ionic-to-electronic conductivity of glasses in the P2O5-V2O5-ZnO-Li2O system

NASA Astrophysics Data System (ADS)

Langar, A.; Sdiri, N.; Elhouichet, H.; Ferid, M.

2016-12-01

Glasses having a composition 15V2O5-5ZnO-(80- x P2O5- xLi2O ( x = 5 , 10, 15 mol%) were prepared by the conventional melt quenching. Conduction and relaxation mechanisms in these glasses were studied using impedance spectroscopy in a frequency range from 10 Hz to 10 MHz and in a temperature range from 513 K to 566 K. The structure of the amorphous synthetic product was corroborated by X-ray diffraction (disappearance of nacrite peaks). The DC conductivity follows the Arrhenius law and the activation energy determined by regression analysis varies with the content of Li2O. Frequency-dependent AC conductivity was analyzed by Jonscher's universal power law, which is varying as ωn, and the temperature-dependent power parameter supported by the Correlated Barrier Hopping (CBH) model. For x = 15 mol%, the values of n ≤ 0.5 confirm the dominance of ionic conductivity. The analysis of the modulus formalism with a distribution of relaxation times was carried out using the Kohlrausch-Williams-Watts (KWW) stretched exponential function. The stretching exponent, β, is dependent on temperature. The analysis of the temperature variation of the M" peak indicates that the relaxation process is thermally activated. Modulus study reveals the temperature-dependent non-Debye-type relaxation phenomenon.

Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules

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

Li, Derek D.; Greenfield, Michael L., E-mail: greenfield@egr.uri.edu

2014-01-21

The dynamics properties of a new “next generation” model asphalt system that represents SHRP AAA-1 asphalt using larger molecules than past models is studied using molecular simulation. The system contains 72 molecules distributed over 12 molecule types that range from nonpolar branched alkanes to polar resins and asphaltenes. Molecular weights range from 290 to 890 g/mol. All-atom molecular dynamics simulations conducted at six temperatures from 298.15 to 533.15 K provide a wealth of correlation data. The modified Kohlrausch-Williams-Watts equation was regressed to reorientation time correlation functions and extrapolated to calculate average rotational relaxation times for individual molecules. The rotational relaxationmore » rate of molecules decreased significantly with increasing size and decreasing temperature. Translational self-diffusion coefficients followed an Arrhenius dependence. Similar activation energies of ∼42 kJ/mol were found for all 12 molecules in the model system, while diffusion prefactors spanned an order of magnitude. Viscosities calculated directly at 533.15 K and estimated at lower temperatures using the Debye-Stokes-Einstein relationship were consistent with experimental data for asphalts. The product of diffusion coefficient and rotational relaxation time showed only small changes with temperature above 358.15 K, indicating rotation and translation that couple self-consistently with viscosity. At lower temperatures, rotation slowed more than diffusion.« less

Temperature dependent dielectric relaxation and ac-conductivity of alkali niobate ceramics studied by impedance spectroscopy

NASA Astrophysics Data System (ADS)

Yadav, Abhinav; Mantry, Snigdha Paramita; Fahad, Mohd.; Sarun, P. M.

2018-05-01

Sodium niobate (NaNbO3) ceramics is prepared by conventional solid state reaction method at sintering temperature 1150 °C for 4 h. The structural information of the material has been investigated by X-ray diffraction (XRD) and Field emission scanning electron microscopy (FE-SEM). The XRD analysis of NaNbO3 ceramics shows an orthorhombic structure. The FE-SEM micrograph of NaNbO3 ceramics exhibit grains with grain sizes ranging between 1 μm to 5 μm. The surface coverage and average grain size of NaNbO3 ceramics are found to be 97.6 % and 2.5 μm, respectively. Frequency dependent electrical properties of NaNbO3 is investigated from room temperature to 500 °C in wide frequency range (100 Hz-5 MHz). Dielectric constant, ac-conductivity, impedance, modulus and Nyquist analysis are performed. The observed dielectric constant (1 kHz) at transition temperature (400 °C) are 975. From conductivity analysis, the estimated activation energy of NaNbO3 ceramics is 0.58 eV at 10 kHz. The result of Nyquist plot shows that the electrical behavior of NaNbO3 ceramics is contributed by grain and grain boundary responses. The impedance and modulus spectrum asserts that the negative temperature coefficient of resistance (NTCR) behavior and non-Debye type relaxation in NaNbO3.

Impact of structural symmetry on magnetization properties in SrCo0.95Mn0.05O3 prepared by sol-gel method

NASA Astrophysics Data System (ADS)

Kumar, Amit; Meenakshi, Mahto, Rabindra Nath

2018-04-01

We have investigated magnetization properties of the sol-gel prepared SrCo0.95Mn0.05O3 (SCMO) sample with respect to change in structural symmetry. The X-ray diffraction patterns show the crystal structure changes from nH-hexagonal, showing trigonal symmetry (SCMO1), to 2H-hexagonal phase (SCMO2). The trigonal crystal symmetry was obtained at lower annealing temperature (less than 1100 °C), however, the 2H-hexagonal symmetry was obtained at higher annealing temperature. The crystallite size calculated using Debye Scherer formula is found to be ˜ 46 nm and ˜ 33 nm for SCMO1 and SCMO2 samples respectively. The temperature dependence zero field cooled (MZFC) and field cooled (MFC) magnetization curves measured under the applied magnetic field of 500 Oe show magnetic reversibility for the SCMO1 sample. However, MZFC and MFC curves in hexagonal phase show magnetic irreversibility with onset temperature, Tirr ˜ 150 K, exhibits weak ferromagnetic ordering. The temperature variation of magnetization in paramagnetic region was analyzed by following Curie-Weiss law fitting. The χ-1(T) curve shows complete linear behavior with single slope for SCMO1 sample, whereas, the SCMO2 curve exhibit the linear behavior with two distinct slopes. Interestingly the sample in hexagonal phase shows small hysteresis loop at 2 K and 100 K respectively.