Investigation of multicomponent chemical short-range order in NiZr2

The local atomic configuration of multicomponent chemical short-range order (MCSRO) in NiZr2 has been investigated by means of molecular dynamics simulation (MD) in a wide temperature range. The potential functions for the system based on the embedded atom method are constructed and the parameters are obtained by fitting the structure and properties of NiZr2 crystal. The static structures such as pair distribution functions and the distribution of coordination number have been calculated. The local atomic configurations of the MCSI~Os in the melt were demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubooctahedron analogues. It is indicated by the results of MD simulation that above the melting point the atomic packing of long-range order disappears, but the chemical interaction of coordinated atoms still exists, which leads to the formation of various MCSROs with atomic configurations similar to the stable or metastable unit cell of NiZr2 compound. When the system is just melted, many icosahedral polyhedron configurations appear, which decrease as the over-heating temperature increases.     

Molecular Dynamics Simulation of Cage Effect in the Glass Transition of Argon

The glass transition process of argon is studied by molecular dynamics simulations with Lennard-Jones potential. The cage effect appears at about 24K. The Lindemann length of argon is found to be 0.55A. Two relaxation processes are clearly observed near the glass transition temperature, which is in agreement with the mode-coupling theory.     

Molecular Dynamics Study of Icosahedral Clusters in Ni-Zr Amorphous Alloys

Formation of icosahedral dusters in rapidly solidified binary amorphous NixZr100-x （x = 15, 33.3, 50, 66.7, 85） is studied by using molecular dynamics simulation methods. A large number of icosahedral dusters with 13 atoms （Ih13） were observed in NixZr100-x alloys, and most of them, even those in Zr-rich alloys, are found to be Ni-centred. Studies on the structures of Ni33.3Z66.7 obtained at different cooling rates demonstrate that most of iscosahedral dusters enhanced by decreasing cooling rates are also Ni-centred, The essentials of Ni atoms preferring to be the core of icosahedral clusters are illustrated with the criterion of energy minimization and the equilibrium interatomic distances between different atoms.     

Design and First-principles Study of a Fullerene Molecular Device

By using open-ended armchair （6, 6） single-wall carbon nanotubes as electrodes, we investigate the electron transport properties of an all-carbon molecular junction based on the C82 molecule. We find the most stable system among different isomers by performing structural optimization calculations of the Cs2 isomers and the C82 extended molecules. The calculated results show that the C82 -C2 （3） isomer and the C82 extended molecule with C82-C2 isomer are most stable. For the all-carbon hybrid system consisting of C82-C2 extended molecules, it is shown that the Landauer conductance can be tuned over several orders of magnitude both by changing the distance between two electrodes and by changing the orientation of the C82 molecule or rotating one of the tubes around the symmetry axis of the system at a fixed distance. Also, we find the most stable distance between two electrodes from the total energy curve. This fact could make this all-carbon molecular system a possible candidate for a nanoelectronic switch. Moreover, we interpret the conductance mechanism for such a molecular device.     

Thermal Stability and Kinetics of Binary Cu65Hf35 Bulk Metallic Glass

We investigate the thermal stability and kinetics of Cu65Hf35 bulk metallic glass （BMG）. Cu65Hf35 glassy rods in diameter up to 2 mm are prepared by a conventional copper mould suction casting. Kinetics of glass transition and crystallizations are investigated and the ideal glass transition temperature of the alloy is obtained. It is found that the dependence of crystallization temperature of the BMG on the heating rates follows the Vogel-Fhlcher- Tammann （VFT） non-linear relationship rather than the Kissinger and Lasocka linear fittings. The long-term thermal stability of the BMG is investigated by means of continuous crystallization diagrams obtained from the extension of VFT analysis. It is suggested that ideal glass transition and crystallization temperatures can also be regarded as the long-term stability criteria of the BMG.     

Glass Formation Ability and Kinetics of the Gd55A120Ni25 Bulk Metallic Glass

We report a new bulk glass-forming alloy GdssA12oNi25. The bulk sample of the alloy is prepared in the shape of rods in diameter 2ram by suction casting. The rod exhibits typical amorphous characteristics in the x-ray diffraction pattern, paramagnetic property at 30OK, distinct glass transition and multi-step crystallization behaviour in differential scanning calorimetry traces. The gJass formation ability of the alloy is investigated by using the reduced glass transition temperature Trg and the parameter γ- Kinetics of glass transition and primary crystallization is also studied. The fragility parameter m obtained from the Vogel-Fulcher-Tammann dependence of glass transition temperature Tg on In φ （φ is the heating rate） classifies the bulk metallic glasses into the intermediate category according to Angell＇s classification.     

Molecular Dynamics Simulation of Ion Implantation into HfO2 and HfO2／Si Multi-Layer Structure

We simulate the B, As and P implantations into HfO2 from 3keY to 40keY by a simulator LEACS developed based on molecular dynamics method and by the traditional Monte Carlo simulator TSUPREM4 respectively. The LEACS results accurately fit with the SIMS (secondary ion mass spectroscopy) data, while the TSUPREM4 results deviate from the SIMS data obviously except B implantation. Based on the verification of the simulator, influence of the oxide thickness on the retained range profiles in the Si layer has been quantitatively investigated in the case of HfO2/Si and SiO2/Si structures. The range profiles in the Si layer through HfO2 shift to the surface obviously for about 0.68 times of the oxide layer thickness on the average in comparison to those through SiO2. It can be predicted that this effect will have a significant impact on MOSFET (metallic oxide semiconductor field effect transistor) device performance in the integrated circuit process of the next decade if HfO2 is used to replace SiO2 as the gate dielectric.     

Recombination Process of Hydrogen Molecular Ions： An Application of Time-Dependent Wave Packet Dynamics Method

We present our studies of recombination processes of H^2＋, HD^＋ and D^＋2 with high-energy electrons based on a time-dependent wave packet dynamics method. The final vibrational distributions of the products （H2, HD and D2） have been studied. The isotope effects of the final vibrational distributions and their dependence on initial states are elucidated. The study of the final vibrational distributions is relevant to the infrared gas laser researches.     

Dynamics of Bose-Condensed Ultracold Atoms and Trimer Molecules with the Formation of Atomic–Molecular Pairs

Journal of Experimental and Theoretical Physics - The results of investigation of the photodissociation dynamics of triatomic Bose-condensed ultracold molecules (trimers) with the formation of...     

Molecular Dynamics Study of gases H2,D2 and T2

The classical Molecular dynamics simulation has been used to study the equation of state of gas H2,D2 and T2.It has also been investigated that the isotope mass affects on the accuracy of equation of state.Our calculated Iesults show that the classical effect is principal and the isotope mass effects on the equation of state are obvious for the much light gases.At the same time,some useful theoretical data of equation of state for these gases have been provided.It is found that the classical simulation is still effective to the quantum gas.However,the quantum mechanics simulation and the improvement of intermolecular interaction potential are necessary if more accurate computational results are expected.     

Microstructure of Epitaxial Er2O3 Thin Film on Oxidized Si (111) Substrate

Er₂O₃ thin films are grown on oxidized Si (111) substrates by molecular beam epitaxy. The sample grown under optimized condition is characterized in its microstructure, surface morphology and thickness using grazing incidence x-ray diffraction (GIXRD), atomic force morphology and x-ray reflectivity. GIXRD measurements reveal that the Er₂O₃ thin film is a mosaic of single-crystaldomains. The interplanar spacing d in-plane residual strain tensor ε_| and the strain relaxation degree ξ are calculated. The Poisson ratio μ obtained by conventional x-ray diffraction is in good agreement with that of the bulkEr₂O₃. In-plane strains in three sets of planes, i.e. (440), (404), and (044), are isotropic.     

Hurst's empirical law in the probability of atomic distribution in liquids

The rescaled range analysis was used to examine the pair distribution function of liquids. The global statistical dependence existed in the distribution of atoms in liquids. The probability of finding a particle at a distance r from a reference particle was subject to fractional Brownian motion. More importantly, the tendency of the Hurst exponent was away from the high rate when the change of liquid structure took place. This phenomenon showed that the liquid structural change was attributed to the variation of atomic distribution and the jump of the Hurst exponent was the indicator of the change from one phase to another in liquids.     

Formation of Pd-Ni Based Bulk Metallic Glasses

Bulk metallic glasses are prepared in Pd4o.sNi4o.sSixP19-x （x = 0-14 at.%） alloys by a combination of flux treatment and water quenching technique. It is found that the thermal stability of the Pd4o.sNi4o.sSixP19=x glassy alloys depends on the addition of Si content. Among the Pd4o.sNi4o.sSixP19=x glassy alloys studied, the Pd4o.sNi4o.sSisPls bulk metallic glass exhibits the largest supercooled liquid region （△T = 119 K） and the highest activation energy of crystallization （283.3k J/tool）, showing enhanced glass formation ability and extraordinary glassy thermal stability.     

Structure Stability of LaAlO3 Thin Films on Si Substrates

A series of amorphous and single-crystalline LaAlO3 （LAO） thin films are fabricated by laser molecular-beam epitaxy technique on Si substrates under various conditions of deposition. The structure stability of the LAO films annealed in high temperature and various ambients is studied by x-ray diffraction as well as high-resolution transmission electron microscopy. The results show that the epitaxial LAO films have very good stability, and the structures of amorphous LAO thin films depend strongly on the conditions of deposition and post-annealing. The results reveal that the formation of LAO composition during the deposition is very important for the structure stability of LAO thin films.     

Liquid-Liquid Structure Transition in Metallic Melts： Experimental Evidence by Viscosity Measurement

Temperature dependence of viscosity for more than ten kinds of metallic melts is analysed based on viscosity measurements. An obvious turning point is observed on the Arrhenius curves. Since viscosity is one of the physical properties sensitive to structure, its discontinuous change with temperature reveals the possible liquidliquid structure transition in the metallic melts. Furthermore, an integrated liquid structure transition diagram of the Sn-Bi system is presented. The universality of liquid-liquid structure transition is also discussed simply.     

Compression behavior of nanocrystalline anatase TiO2

We present a synchrotron X-ray diffraction study of pressure-induced changes in nanocrystalline anatase (with a crystallite size of 30-40 nm) to 35 GPa. The nanoanatase was observed to a pressure above 20 GPa. Direct transformation to the baddeleyite-TiO₂ polymorph was seen at 18 GPa. A fit of the pressure versus volume data to a Birch-Murnaghan equation yielded the following parameters: zero-pressure volume, V₀=136.15 Å³, bulk modulus, K_T=243(3) GPa, and the pressure derivative of bulk modulus, K′=4 (fixed). The bulk modulus value obtained for the nanocrystalline anatase is about 35% larger than that of the macrocrystalline counterpart.     

Synthesis and structure of the monolayer hydrate K0.3CoO2·0.4H2O

The monolayer hydrate (MLH) K_0.3CoO₂·0.4H₂O was synthesized from K_0.6CoO₂ by extracting K⁺ cations using K₂S₂O₈ as an oxidant and the subsequent intercalation of water between the layers of edge-sharing CoO₆ octahedra. A hexagonal structure (space group P6₃/mmc) with lattice parameters a=2.8262(1) Å, c=13.8269(6) Å similar to the MLH Na_0.36CoO₂·0.7H₂O was established using high-resolution synchrotron X-ray powder diffraction data. The K/H₂O layer in the K-MLH is disordered, which is in contrast to the Na-MLH. At low temperatures metallic and paramagnetic behavior was found.     

Atomic Diffusion in Cu/Si （111） and Cu/SiO2/Si （111） Systems by Neutral Cluster Beam Deposition

The Cu films are deposited on two kinds of p-type Si （111） substrates by ionized duster beam （ICB） technique. The interface reaction and atomic diffusion of Cu/Si （111） and Cu/SiO2/Si （111） systems are studied at different annealing temperatures by x-ray diffraction （XRD） and Rutherford backscattering spectrometry （RBS）. Some significant results are obtained： For the Cu/Si （111） samples prepared by neutral dusters, the interdiffusion of Cu and Si atoms occurs when annealed at 230℃. The diffusion coefficients of the samples annealed at 230℃ and 500℃ are 8.5 ×10^-15 cm^2.s^-1 and 3.0 ×10^-14 cm^2.s^-1, respectively. The formation of the copper-silicide phase is observed by XRD, and its intensity becomes stronger with the increase of annealing temperature. For the Cu/SiO2//Si （111） samples prepared by neutral dusters, the interdiffusion of Cu and Si atoms occurs and copper silicides are formed when annealed at 450℃. The diffusion coefficients of Cu in Si are calculated to be 6.0 ×10^-16 cm^2.s^-1 at 450℃, due to the fact that the existence of the SiO2 layer suppresses the interdiffusion of Cu and Si.     

Defects in Si-Rich SiO2 Films Prepared by Radio-Frequency Magnetron Co-sputtering Using Variable Energy Positron Annihilation Spectroscopy

Si-rich SiO2 films prepared by rf magnetron co-sputtering method are studied by slow positron beams. The nega- tively charge point defects （probably Pb centres or peroxy radicals） at the silicon nanocluster （nc-Si）/SiO2 interface are observed by Doppler broadening spectra. Coincidence Doppler-broadening spectra show that positrons have a higher annihilation probability with core electrons nearby oxygen atoms than silicon atoms. The formation of N-related bonds may be the reason for the prevention of the migration reaction of Si and 0 atoms, hence nc-Si formation is inhibited by annealing in nitrogen compared to in vacuum.     

Crystal structure and ferromagnetism of (n-C3H7)4N[CoFe(dto)3] (dto=C2O2S2)

Recently, we have discovered a new type of first order phase transition around 120 K for (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃] (dto=C₂O₂S₂), where the charge transfer transition between Fe^II and Fe^III occurs reversibly. In order to elucidate the origin of this peculiar first order phase transition. Detailed information about the crystal structure is indispensable. We have synthesized the single crystal of (n-C₃H₇)₄N[Co^IIFe^III(dto)₃] whose crystal structure is isomorphous to that of (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃], and determined its detailed crystal structure. Crystal data: space group P6₃, a=b=10.044(2) Å, c=15.960(6) Å, α=β=90°, γ=120°, Z=2 (C₁₈H₂₈NS₆O₆FeCo). In this complex, we found a ferromagnetic transition at T_c=3.5 K. Moreover, on the basis of the crystal data of (n-C₃H₇)₄N[Co^IIFe^III(dto)₃], we determined the crystal structure of (n-C₃H₇)₄N[Fe^IIFe^III(dto)₃] by simulation of powder X-ray diffraction results.