Molecular-dynamics investigation of structural transformations of a Cu201 cluster in its melting process

We perform molecular-dynamics calculations to investigate the structural transformation of a copper cluster containing 201 atoms in its melting process within the framework of the embedded-atom method (EAM). Concerning melting, the obtained results reveal that its structural changes are different from those of larger-size clusters containing several hundreds or more atoms and smaller-size clusters containing tens of atoms. The melting process of this Cu₂₀₁ cluster involves three stages, firstly some atoms in inner regions of this cluster move into outer regions accompanying the structural transformation of the local atom packing, followed by the continuous interchange of atomic positions, and finally this cluster is wholly disordered. During the temperature increase, the structural changes of different regions determined by atom density profiles result in apparent increases in internal energy. By decomposing peaks of pair distribution functions (PDFs) according to the pair analysis (PA) technique, the local structural patterns are identified for the melting of this cluster.     

Correlation between substrate bias, growth process and structural properties of phosphorus incorporated tetrahedral amorphous carbon films

We investigate the growth process and structural properties of phosphorus incorporated tetrahedral amorphous carbon (ta-C:P) films which are deposited at different substrate biases by filtered cathodic vacuum arc technique with PH₃ as the dopant source. The films are characterized by X-ray photoelectron spectroscopy (XPS), atomic force microscopy, Raman spectroscopy, residual stress measurement, UV/VIS/NIR absorption spectroscopy and temperature-dependent conductivity measurement. The atomic fraction of phosphorus in the films as a function of substrate bias is obtained by XPS analysis. The optimum bias for phosphorus incorporation is about −80 V. Raman spectra show that the amorphous structures of all samples with atomic-scaled smooth surface are not remarkably changed when PH₃ is implanted, but some small graphitic crystallites are formed. Moreover, phosphorus impurities and higher-energetic impinging ions are favorable for the clustering of sp² sites dispersed in sp³ skeleton and increase the level of structural ordering for ta-C:P films, which further releases the compressive stress and enhances the conductivity of the films. Our analysis establishes an interrelationship between microstructure, stress state, electrical properties, and substrate bias, which helps to understand the deposition mechanism of ta-C:P films.     

Superconducting properties of V/Fe superlattices

We report measurements on the superconducting properties of V/Fe superlattices with various layer thicknesses. These samples were prepared with a novel UHV evaporator which can produce up to twenty different samples in the same run. The Fe layer, a strong pair breaker, suppresses the superconducting transition temperature in a systematic way. When the V layer thickness is on the order of the BCS coherence length and the Fe layer is only a few atomic planes thick, a 2D–3D crossover has been observed in the temperature dependence of the parallel upper critical field H_C2∥. This implies the coexistence of superconductivity and ferromagnetismm. We observe three dimensional behavior for thinner Fe layers (～1 atomic plane) and two dimensional behavior for thicker Fe layers (greater than 10 atomic planes).     

On the superconductivity in in situ synthesized MgB2 tapes

Single core stainless steel (SS) sheathed MgB₂ tapes have been made by the powder-in-tube (PIT) method using commercial Mg and B powders in two series, one with nominal composition and the other with excess Mg. The electrical resistivity and susceptibility measurements have been carried out to evaluate residual resistivity ratio (RRR), the coherence length ξ(0) and critical current density J_C(T) in these tapes. Detailed structural analysis of the core material has been carried out to correlate the superconducting properties with the crystallinity. In the optimized growth condition the MgB₂ tapes exhibited an estimated J_C of ∼1.4×10⁷ A/m² at 39.45 K in zero field and the zero temperature coherence length is found to be ∼68 Å. MgB₂ tapes fabricated from starting powders having nominal Mg-composition have been shown to exhibit higher J_C than those fabricated from excess magnesium composition of the starting powders. The strained lattice together with the presence of nanosized MgO inclusion having size smaller than the coherence length, are shown to be responsible for the observed higher J_C.     

A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

The differences in structural change between Au₂₂₅ and Au₃₆₉ clusters with their (111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface. The parameters are obtained from the ab initio energies using the Chen-Möbius inversion method. Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms, owing to the misfit between the atom distances among the clusters and the substrates. The local structural changes are identified by atomic density profiles.     

Correlation between photoluminescence, optical and structural properties of amorphous nitrogen-rich carbon nitride films

Amorphous nitrogen-rich carbon nitride (CN_x) films have been prepared by inductively coupled plasma chemical vapour deposition (ICP-CVD) utilizing transport reactions from a solid carbon source. The nitrogen atomic fraction N/(C+N) is about 1 or even higher as detected by various surface and bulk sensitive methods. An investigation of the chemical bonding structure showed that the films are composed of >C=N units with a small fraction of C≡N groups. Based on these findings, several structural units derived from cis- and trans-conjugated carbon–nitrogen chains are proposed. The optical properties of the CN_x films were studied by transmission spectroscopy and spectral ellipsometry; the optical Tauc gap was determined to 2.1±0.05 eV. The photoluminescence characteristics were measured at three different excitation wavelengths (476, 488 and 515 nm) and revealed two individual contributions. These data are interpreted in terms of the different structural units comprising the nitrogen-rich CN_x films. Received: 14 July 2000 / Accepted:17 July 2000 / Published online: 22 November 2000     

Disordering effects in the atomic structure of fine-crystalline HTSC YBa2Cu3O y

The atomic structure of YBa₂Cu₃O _y fine-crystalline HTSC samples with various average crystallite sizes ??D?? ranging from 0.4 to 2 ??m and an oxygen concentration y close to the optimal value for superconductivity (y ?? 6.93) is investigated by the neutron diffraction technique. We have found some effects associated with the redistribution of cations and oxygen atoms and with variations in the positions of atomic layers in the unit cell, which are not observed in macrocrystalline samples. In all probability, these effects appear due to nonequilibrium conditions of synthesis required for obtaining this compound in the fine-crystalline state. The results have made it possible to explain the peculiar physical properties of fine-crystalline YBa₂Cu₃O _y samples (in particular, the coexistence of high superconducting transition temperatures T _c and noticeably lower values of magnetization in strong magnetic fields for T < T _c ). It is shown that a nanoscale structural inhomogeneity exists in fine-crystalline YBa₂Cu₃O _y samples with the optimal oxygen content and changes the fundamental superconducting parameters, viz., the magnetic field penetration depth and the coherence length.     

Structural properties of high-quality sputtered Fe films on Al2O3(1120) and MgO(001) substrates

High-quality thin Fe films were deposited on MgO(001) and Al₂O₃(1120) substrates in the thickness range from 7 to 50 nm. The structural properties have been studied by out-of-plane and in-plane X-ray scattering experiments. From the out-of-plane measurements the electron density profile was determined together with interface and surface roughness parameters. Fe on Al₂O₃ grows along the [110]-direction with a structural coherence length comprising about the total film thick ness and a very small mosaicity. From in-plane scattering experiments a three-domain structure was observed. On MgO(001) substrates Fe grows in the [001]-direction, with the Fe [100]-axis parallel to the MgO [110]-axis. On both substrates, the Fe films exhibit a very small surface and interface roughness, indicative for a high quality of the sputtered samples.     

Spontaneous local distortions and structural phase transitions

Xray Absorption Fine Structure (XAFS) measurements of the local atomic structure of perovskite crystals undergoing various structural phase transitions are summarized and discussed. The results show that the local structure of crystals undergoing ferroelectric antiferroelectric and antiferrodistortive transitions is distorted in a disordered fashion far above the transition to the high symmetry phase. The size of the distortions is a large fraction of the distortion at temperatures far below T _c. Based on these results we propose a model of ferroelectricity which accounts quantitatively for the temperature dependence of the dielectric function the soft mode frequency, the imaginary part of the dielectric constant and the central peak in PbTiO₃ and KNbO₃.     

A comparison of the magnetic anisotropy of [001] and [111] oriented Co/Pd Multilayers

Superlattices of [001]_fcc Co/Pd with varying Co thicknesses from one to eight atomic layers per modulation period were epitaxially grown on NaCl by vapour deposition in UHV. Transmission electron diffraction indicates lattice coherence between the Co and the Pd layers for Co thicknesses up to six atomic layers. If deposited at a substrate temperatureT _s=50°C, only the superlattices containing Ci-monolayers show perpendicular magnetization. By raisingT _s to 200°C, the perpendicular anisotropy for Co monolayers is increased, and is also observed for Co bilayers. We suggest that this is due tolayer smoothening, which increases Néel's interface anisotropy. For more than 6 atomic layers of Co a loss of coherence is observed atT _s=50°C, accompanied by a structure transformation to hcp Co with a (0001)_Co(111)_Pd orientation.Non-epitaxial polycrystalline [111]-multilayers have a different anisotropy versus thickness behaviour. For such multilayers the range of Co thicknesses giving perpendicular magnetization is extended from 8 Å up to 12 Å atT _s=200°C. The different behaviour of the single crystal [001] films is caused by a strong volume contribution to the anisotropy, which favours in-plane magnetization, opposing the perpendicular interface anisotropy. This easy-plane term is attributed to magneto-elastic anisotropy due to stretching of the Co layers, via a positive magnetostriction.     

EXAFS study of the atomic structure of amorphous Tb20Fe80

The atomic structure of amorphous Tb₂₀Fe₈₀ thin films has been studied by Extended X-ray Absorption Fine Structure (EXAFS) of both FeK and TbL _III absorption edges. The local site geometry around Fe atoms shows predominantly Fe nearest neighbors with an Fe-Fe distance distribution centered on 2.50±0.02 Å and a coordination number of 9.1±1. In contrast, the radial structure function (RSF) obtained at the Tb edge is broad and asymmetric. The peak in the RSF corresponds to a Tb-Fe near neighbor distance of 2.94±0.1 Å with no evidence for Tb-Tb nearest neighbor coordination. The width and the shape of the RSF suggest that the Tb-Fe atomic environment is anisotropic and strained probably as a consequence of the growth process. This distorted atomic environment is suggested to be responsible for the magnetic anisotropy in these alloys. Thermal annealing at 200 °C leads to reduction inK _u. We propose that this results from reordering of the Tb local environment such that the average structural anisotropy in the distribution is reduced. EXAFS data show that annealing at 400°C causes precipitation of bcc polycrystalline Fe. The addition of 7 at.% Au to the alloy prevents this recrystallization and preserves the amorphous state but does not prevent the structural relaxation which reducesK _u at lower temperatures.     

Short-range order changes induced by heat treatment in yttrium-aluminosilicate glasses

Short-range order and local atomic configuration in yttrium-aluminosilicate glasses doped with gadolinium were studied by infrared (IR) spectroscopy, ²⁷Al magic-angle-spinning nuclear magnetic resonance (MAS-NMR) and Gd³⁺ electron spin resonance (EPR) on as-prepared and heat-treated samples.A small amount of yttrium was replaced by gadolinium in the host glass because Y³⁺ and Gd³⁺ cations are quite similar and gadolinium ions can be used as structural sensor in electron paramagnetic resonance measurements. The results evidence weak changes in the structure of as-prepared glasses with respect to the coordination of aluminium atoms produced by gadolinium doping (0.2 and 0.5 mol%). New IR bands recorded from heat-treated samples are associated with stretching modes of hexacoordinated aluminium in AlO₆ octahedra. The effect of the heat treatment on aluminium environment is estimated by analysing the relative intensity of the component lines of simulated ²⁷Al MAS-NMR spectra. High-coordinated AlO_n species were identified in all samples. EPR results evidence the increase of the number of gadolinium sites with weak crystal field as effect of the structural relaxation.     

Investigation of structural and optical properties of nanoporous GaN film

The structural and optical characteristics of porous GaN prepared by Pt-assisted electroless etching under different etching durations are reported. The porous GaN samples were investigated by scanning electron microscopy (SEM), high-resolution X-ray diffraction (HR-XRD), photoluminescence (PL) and Raman scattering. SEM images indicated that the density of the pores increased with the etching duration; however, the etching duration has no significant effect on the size and shape of the pores. XRD measurements showed that the (0 0 0 2) diffraction plane peak width of porous samples was slightly broader than the as-grown sample, and it increased with the etching duration. PL measurements revealed that the near band edge peak of all the porous samples were red-shifted; however, the porosity-induced PL intensity enhancement was only observed in the porous samples; apart from that, two additional strain-induced structural defect-related PL peaks observed in as-grown sample were absent in porous samples. Raman spectra showed that the shift of E₂ (high) to lower frequency was only found in samples with high density of pores. On the contrary, the absence of two forbidden TO modes in the as-grown sample was observed in some of porous samples.     

First principles study of structural, electronic and vibrational properties of heavily boron-doped diamond

The structural, electronic and vibrational properties of a series of heavily B-doped diamond models have been investigated using the density functional theory within a local density approximation. The doped models C_64 − nB_n (n=1-3) were constructed using supercell techniques. The structural and electronic calculations confirmed that the B dimers are always energetically stable and electrical inactive. The superconducting transition temperature TC is not only decided by the B concentration, but also by the lattice configurations of boron atoms. The vibrational frequencies and eigenmodes were determined using the linear response approach, while Raman intensities were obtained by the second response method. The Raman analysis in terms of atomic vibrations found that the “500 cm⁻¹” and “1230 cm⁻¹” bands are both superposed bands including not only C vibrations but also B-B vibrations and B-C vibrations, respectively. The calculated Raman spectra with isotopic substitutions are in excellent agreement with corresponding experimental results. The reasonable explanation was provided for no obvious Raman shift of main bands from ¹⁰B¹²C to ¹¹B¹²C model.     

Simulation of the structural state of amorphous phases in nanoscale SiO2 synthesized via different methods

The structural state in nanoscaled SiO₂ is probed experimentally via X-ray diffraction and the simulation method. The aerosil nanoparticles and nanoparticles synthesized via the electron beam evaporation are compared. The nanoparticles for all samples are shown to be in the amorphous state. The amorphous state of a SiO₂ unit lattice is simulated via the molecular dynamics. The full-profile refinement of parameters for a simulated SiO₂ phase (the Rietveld method) has allowed the complete structural information to be established at varying the specific surface. The unit cell parameters, the spatial atomic distribution and the degree of cell node occupation are determined, as well. The specific surface area is shown to decrease in aerosil nanoparticles and to increase in tarkosil nanoparticles with the increasing binding energy of atoms in a cell.

     

Large atomic disorder in nanostructured LaNi5 alloys: A La L3-edge extended X-ray absorption fine structure study

Local structure of the nanostructured LaNi₅ alloys, prepared by ball-milling, has been studied using La L₃-edge extended X-ray absorption fine structure spectroscopy. The near-neighbor distances tend to decrease with the ball-milling, and the mean square relative displacements (MSRD) show substantial increase suggesting an increased atomic disorder. High temperature annealing helps in partial recovery of atomic order in the ball-milled samples for milling times upto 20 h, however, the long-time ball-milled samples seems to gain only a local random order. The results suggest that reduced unit-cell volume together with large atomic-disorder might be causing a higher energy-barrier for the hydride-phase formation in the long time ball-milled LaNi₅ powders.     

Direct comparison of the electrical,optical, and structural phase transitions of VO2 on ZnO nanostructures

We examined the temperature-dependent electrical, optical, and structural properties of VO₂ on ZnO nanorods with different lengths in the temperature range from 30 to 100 °C. ZnO nanorods with a uniform length were grown on Al₂O₃ substrates using a metal organic chemical vapor deposition, and subsequently, VO₂ was ex-situ deposited on ZnO nanorods/Al₂O₃ templates using a sputtering deposition. The optical properties of the VO₂/ZnO nanorods were measured simultaneously with direct current (DC) resistance using the reflectivity of an infrared (IR) laser beam with a wavelength of 790 nm. The local structural properties around V atoms of VO₂/ZnO nanorods were simultaneously measured with the DC resistance using x-ray absorption fine structure at the V K edge. Direct comparison of the temperature-dependent resistance, IR reflectivity, and local structure reveals that an optical phase transition first occurs, a structural phase transition follows, and an insulator-to-metal transition finally appears during heating.     

Entanglement dynamics and quasiprobability distribution for the degenerate Raman process

In this paper, we consider the model which consists of a degenerate Raman process involving two degenerate Rydberg energy levels of an atom interacting with a single-mode cavity field. The influence of the atomic coherence on the von Neumann entropy of the atom and the atomic inversion is investigated. It is shown that the atomic coherence decreases the amount of atom-field entanglement. It is also found that the collapse and revival times are independent of the atomic coherence, while the amplitude of the revivals is sensitive to this coherence. Moreover, the Q function and the entropy squeezing of the field are examined. Some new conclusions can be obtained.     

Dependence of the magnetic and superconducting characteristics of fine-grained HTSCs YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> on the degree of structural disorder and type of oxygen vacancy ordering in chain planes

The characteristics determining different contributions to the magnetic susceptibility at T > T _C (Pauli susceptibility, coherence length at T = 0, and Curie constant) as functions of the degree of structural disorder have been analyzed for high-temperature superconducting YBa₂Cu₃O _y samples ( y ≈ 6.92, T _C ≈ 92 K) with micrometer and submicron average grain sizes D _av. It is shown that the decrease in these characteristics, which is observed in fine-grained samples with a decrease in D _av, occurs in various ways, depending on the number and type of oxygen vacancy ordering in chain planes.