Interatomic potential effects on dynamical heterogeneities in liquid SiO2

Dynamical heterogeneities (DH) in low density liquid SiO₂ have been investigated by molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 particles with the pair interatomic potentials, which have a weak electrostatic interaction and a Morse type short range interaction (PMSI). We have evaluated the non-Gaussian parameter for the self part of the van Hove correlation function and we found a clear evidence of the existence of DH in low density liquid SiO₂. Moreover, the atomic displacement distribution (ADD) in a model has been obtained and it deviates from a Gaussian form. The results have been compared with those obtained in another liquid SiO₂ system with the Born-Mayer interatomic potentials (BMP) in order to observe the interatomic potential effects on the DH in the system and indeed, the effects are strong. Calculations showed that particles of extremely low or fast mobility have a tendency to form a cluster and mean cluster size of most mobile and immobile particles in PMSI models increases with decreasing temperature. In contrast, no systematic changes have been obtained for the most mobile and immobile particles in BMP models. Calculations show that there is no relation between local particle environment and particle mobility in the system.     

Growth of gas phase nanoparticles with an accretion mechanism

Nano-droplet growth in a supersaturated vapor has been investigated in a gas aggregation source using laser-ionization time-of-flight mass spectrometry. During its propagation into an atomic vapor, a small particle grows by sticking atoms on its surface. This accretion process has been highlighted through the clustering of homogeneous particles M_n and heterogeneous M_n(M₂O) and M_n(MOH)₂ particles in a metallic vapor and a helium buffer gas (M = Na or K). A modelization is introduced so as to connect the measured cluster mass distributions to the pertinent physical parameters. The mass distribution width is particularly sensitive to the efficiency of the first steps in the growth sequence. We used this property to compare the ability of this vapor-condensed matter phase transition to occur around various homogeneous and heterogeneous nucleation seeds.     

Synthesis of nanocrystalline material by sputtering and laser ablation at low temperatures

Physical vapor deposition techniques such as sputtering and laser ablation – which are very commonly used in thin film technology – appear to hold much promise for the synthesis of nanocrystalline thin films as well as loosely aggregated nanoparticles. We present a systematic study of the process parameters that facilitate the growth of nanocrystalline metals and oxides. The systems studied include TiO₂, ZnO, γ-Al₂O₃, Cu₂O, Ag and Cu. The mean particle size and crystallographic orientation are influenced mainly by the sputtering power, the substrate temperature and the nature, pressure and flow rate of the sputtering gas. In general, nanocrystalline thin films were formed at or close to 300 K, while loosely adhering nanoparticles were deposited at lower temperatures. Received: 31 October 2000 / Accepted: 9 January 2001 / Published online: 26 April 2001     

氮对类金刚石薄膜的微观结构内应力与附着力的影响

采用原子力显微镜(AFM)、俄歇电子能谱(AES)和显微压痕分析等手段对射频等离子体增强化学气相沉积法制备的掺氮类金刚石(DLC：N)薄膜的微观结构和力学性能进行了研究.结果表明,随着含氮量的增加,DLC薄膜的AFM表面形貌中出现了几十纳米的颗粒,原子侧向力显微镜和AES分析表明这种纳米颗粒是x大于0.126的非晶氮化碳CN_x结构.这种非晶DLC/CN_x的纳米复合结构,减小了薄膜的内应力,从而提高了薄膜与衬底的附着力. 关键词： 类金刚石碳膜 微观结构 附着特性     

Evidence of bcc Mn epitaxial growth in Mn/M<Subscript>x</Subscript>V<Subscript>1–x</Subscript>(001) (M = Fe,Nb) superlattices

This study is dedicated to the growth of bcc Mn by molecular beam epitaxy, in order to look at the magnetic properties of bcc Mn near room temperature. For this purpose, Mn is deposited on bcc M_xV_1-x(001) alloy lattices (M = Fe or Nb) for which the lattice spacing is tunable by varying the concentration x. We first show that the parameter of the M_xV_1-x alloy's buffer layers can be adjusted from 2.95 ? to 3.3 ? depending on x and M. Three different structures in Mn films grown on these buffer layers are observed depending on the in-plane spacing of the initial M_xV_1-x lattice. Thick Mn films are always found to grow epitaxially in the Mnstructure. For moderate thicknesses larger than 4 atomic planes, Mn grows in an unidentified structure. Finally, up to four deposited atomic planes, Mn is found to grow in a tetragonal structure close to a bcc one on Fe(001), Fe_xV_1-x(001) and Nb_xV_1-x(001) for . This tetragonal structure is shown to be a distorsion of a Mn bcc structure with . Except for ultra-thin Mn films deposited on Fe(001), no macroscopic magnetization is detected in our strained bcc Mn samples. These results are compared to theoretical predictions. Received 21 June 1999     

Effect of argon buffer gas and the dimer component on the optical properties of sodium vapor

We have theoretically studied the nature of strong optical losses in the red region of the spectrum that occur in sodium vapor. We take into account the effect of the Ar buffer gas and Na₂ dimers on the resulting absorption of light by the system. Based on the proposed approach, we determine the interatomic distance in the dimers and achieve good agreement with quantum calculations and direct measurements. We show that intrinsic transitions in atomic argon may be the reason for the appearance of a broad absorption peak in the range 700–1000 nm.     

Dynamics of resonant energy transfer in a cold Rydberg gas

We investigate excitation transfer and migration processes in a cold gas of rubidium Rydberg atoms. Density-dependent measurements of the resonant population exchange for atoms initially excited into the 32P_3/2(|m_J|=3/2) state are compared with a Monte Carlo model for coherent energy transfer. The model is based on simulations of small atom subensembles involving up to ten atoms interacting via coherent pair processes. The role of interatomic mechanical forces due to the resonant dipole-dipole interaction is investigated. Good agreement is found between the experimental data and the predictions of the model, from which we infer that atomic motion has negligible influence on the energy transfer up to Rydberg densities of 10⁸ cm^-3, that the system has to be described in terms of many-body dynamics, and that the energy transfer preserves coherence on microsecond timescales.     

EXAFS and cumulant expansion studies of an amorphous Se90P10 alloy produced by mechanical alloying

We investigated the local atomic order of an amorphous Se₉₀P₁₀ alloy produced by Mechanical Alloying through EXAFS measurements on Se K edge at five temperatures followed by a cumulant expansion analysis. We obtained a lot of structural information such as average coordination numbers and interatomic distances, structural and thermal disorder, asymmetry of the pair distribution functions g_ij(r), anharmonicity of the interatomic potential, thermal expansion and Einstein and Debye temperatures for the Se-Se and Se-P pairs. We also reconstructed the g_ij(r) functions for the Se-Se and Se-P pairs at the temperatures investigated.     

Particle size distribution and electrochemical properties of LiFePO4 prepared by a freeze-drying method

The electrochemical performance of carbon-coated nanocrystalline LiFePO₄ prepared by a freeze-drying method is examined. This method is based on the thermal decomposition of homogeneous phosphate-formate precursors. Structural and morphological characterization of LiFePO₄ is carried out by powder XRD, BET measurements, SEM and XPS analyses. The electrochemical behaviour is tested in model lithium cells using galvanostatic mode. By changing the solution concentration, the freeze-drying method allows preparing LiFePO₄ with mean particle sizes between 60 and 100 nm and different particle size distributions. The content of carbon appearing mainly on the particle surface depends on both the solution concentration and the annealing temperature. The effect of particle size distribution on the voltage profile of LiFePO₄ is also demonstrated. The specific capacity is mainly determined by the amount of carbon deposited on the particle surfaces.     

Optical properties of molybdenum oxide thin films deposited by?chemical vapor transport of MoO3(OH)2

MoO₃ thin films are useful for optical devices due to their electrochromic properties. In this study, deposition of MoO₂ thin films was successfully accomplished by chemical vapor transport (CVT) of volatile MoO₃(OH)₂. Subsequently, a MoO₃ thin film was obtained by annealing of the deposited MoO₂ at 400°C in an O₂ atmosphere. As annealing commenced, the optical transmittance of the films increased and their absorbance peaks were broadened and red-shifted due to reduced oxygen vacancy. Thus, the molybdenum oxide thin films can successfully be deposited using the CVT technique.     

Pressure-controlled preparation of nanocrystalline complex oxides using pulsed-laser ablation at room temperature

Nanocrystalline thin films of complex oxides such as BaTiO₃ and LaFeO₃ were prepared by pulsed laser ablation without substrate heating. Targets under various Ar pressures were irradiated using an ArF excimer laser. The off-axis configuration of targets and substrates was used to synthesize the films. The crystallinity and chemical composition of the deposited films were strongly dependent on the processing Ar gas pressure. In case of BaTiO₃, the film deposited at 10 Pa was a single phase of BaTiO₃ with a crystallite size around 7.2 nm. With increasing Ar pressure to 200 Pa, XRD peaks of BaTiO₃ as well as BaCO₃ were observed. The by-products could be due to reaction with carbon dioxide in air after taking the sample out of the chamber. For LaFeO₃, the films deposited under 50 to 200 Pa had a single phase with a crystallite size below 10 nm. When the Ar pressure exceeded 100 Pa, the crystallite size tended to decrease for both BaTiO₃ and LaFeO₃, which could be due to formation of aggregated nanoparticles. Below 10 Pa, oxygen deficiency was observed. Over 50 Pa, the atomic concentration of all the constituent elements was almost constant, especially the [Ba]/[Ti] and [La]/[Fe] ratios, which were nearly unity. Received: 19 June 2002 / Accepted: 24 June 2002 / Published online: 22 November 2002 RID="*" ID="*"Corresponding author. Fax: +81-298/61-6355, E-mail: yoon-jw@aist.go.jp     

EXAFS and XRD studies of an amorphous Co57Ti43 alloy produced by mechanical alloying

We have investigated the local atomic order of an amorphous Co₅₇Ti₄₃ alloy produced by mechanical alloying by means of x-ray diffraction and EXAFS analyses on Co and Ti K-edges. Average coordination numbers and average interatomic distances between first neighbors where found from EXAFS and compared with those determined using an additive hard sphere (AHS) model associated with an deconvolution, and also with data from bcc- Co₂Ti compound. EXAFS results obtained indicated a shortening in the Co-Ti and Ti-Ti average interatomic distances when compared to those found by using the AHS-RDF method and an increase in the Co-Co and Ti-Ti average interatomic distances and a shortening in the Co-Ti one when compared to the interatomic distances found in the bcc- Co₂Ti compound. In spite of these differences, average coordination numbers obtained from EXAFS and AHS-RDF are similar to each other and also to those found in bcc- Co₂Ti.     

Morphological and luminescent characteristics of GaN dots deposited on AlN by alternate supply of TMG and NH3

GaN dots were deposited on AlN underlayers by alternate supply of trimethylgallium (TMG) and ammonia (NH₃) in an inductively heated quartz reactor operated at atmospheric pressure. Various growth parameters including deposition temperature, TMG admittance and pulse time between TMG and NH₃ exposures were proposed to investigate the influence of growth parameters on the size distribution of GaN dots. It appears that GaN dots with uniform size distribution can be achieved under certain growth conditions. Based on the study of atomic force microscopy (AFM), high deposition temperature was found to be in favor of forming large GaN dots with small dot density. Decrement of TMG flow rate or reduction in the number of growth cycle tends to enable the formation of GaN dots with small dot sizes. The results of room temperature (RT) cathodoluminescence (CL) measurements of the GaN dots exhibit an emission peak at 3.735 eV. A remarkable blue shift of GaN dot emission was observed by reduced temperature photoluminescence (PL) measurements.     

Interactions of lanthanide atoms: Comparative ab initio study of YbHe,Yb<Subscript> 2</Subscript> and TmHe,TmYb potentials

The results of high-level ab initio calculations are reported for the interatomic potentials describing YbHe, Yb₂, TmHe and TmYb van der Waals interactions. It is found that the interaction properties of Tm and Yb are very similar and the interaction anisotropy in the TmHe and TmYb complexes is very small. We analyze the long-range behavior of the isotropic and anisotropic interaction potentials and discuss some implications for cold and ultracold atomic collisions of the lanthanide atoms.     

Effects of hydrogen and oxygen on the electrochemical corrosion and wear-corrosion behavior of diamond films deposited by hot filament chemical vapor deposition

A diamond film was deposited on silicon substrate using hot filament chemical vapor deposition (HFCVD), and H₂ and O₂ gases were added to the deposition process for comparison. This work evaluates how adding H₂ and O₂ affects the corrosion and wear-corrosion resistance characteristics of diamond films deposited on silicon substrate. The type of atomic bonding, structure, and surface morphologies of various diamond films were analyzed by Raman spectrometry, X-ray diffraction (XRD) and atomic force microscopy (AFM). Additionally, the mechanical characteristics of diamond films were studied using a precision nano-indentation test instrument. The corrosion and wear-corrosion resistance of diamond films were studied in 1 M H₂SO₄ + 1 M NaCl solution by electrochemical polarization. The experimental results show that the diamond film with added H₂ had a denser surface and a more obvious diamond phase with sp³ bonding than the as-deposited HFCVD diamond film, effectively increasing the hardness, improving the surface structure and thereby improving corrosion and wear-corrosion resistance properties. However, the diamond film with added O₂ had more sp² and fewer sp³ bonds than the as-deposited HFCVD diamond film, corresponding to reduced corrosion and wear-corrosion resistance.     

The Effect of Substrate Temperature on the Properties of Nanostructured Silicon Carbide Films Deposited by Hypersonic Plasma Particle Deposition

Nanostructured silicon carbide films have been deposited on molybdenum substrates by hypersonic plasma particle deposition. In this process a thermal plasma with injected reactants (SiCl₄ and CH₄) is expanded through a nozzle leading to the nucleation of ultrafine particles. Particles entrained in the supersonic flow are then inertially deposited in vacuum onto a temperature-controlled substrate, leading to the formation of a consolidated film. In the experiments reported, the deposition substrate temperature T_s has ranged from 250°C to 700°C, and the effect of T_s on film morphology, composition, and mechanical properties has been studied. Examination of the films by scanning electron microscopy has shown that the grain sizes in the films did not vary significantly with T_s. Micro-X-ray diffraction analysis of the deposits has shown that amorphous films are deposited at low T_s, while crystalline films are formed at high T_s. Rutherford backscattering spectrometry has indicated that the films are largely stoichiometric silicon carbide with small amounts of chlorine. The chlorine content decreases from 8% to 1.5% when the deposition temperature is raised from 450°C to 700°C. Nanoindentation and microindentation tests have been performed on as-deposited films to measure hardness, Young's modulus and to evaluate adhesion strength. The tests show that film adhesion, hardness and Young's modulus increase with increasing T_s. These results taken together demonstrate that in HPPD, as in vapor deposition processes, the substrate temperature may be used to control film properties, and that better quality films are obtained at higher substrate temperatures, i.e. T_s700°C.     

Spinodal wrinkling in thin-film poly(ethylene oxide)/polystyrene bilayers

Optical microscopy and atomic force microscopy were used to study a novel roughness-induced wrinkling instability in thin-film bilayers of poly(ethylene oxide) (PEO) and polystyrene (PS). The observed wrinkling morphology is manifested as a periodic undulation at the surface of the samples and occurs when the bilayers are heated above the melting temperature of the semi crystalline PEO (T_m = 63 ) layer. During the wrinkling of the glassy PS capping layers the system selects a characteristic wavelength that has the largest amplitude growth rate. This initial wavelength is shown to increase monotonically with increasing thickness of the PEO layer. We also show that for a given PEO film thickness, the wavelength can be varied independently by changing the thickness of the PS capping layers. A model based upon a simple linear stability analysis was developed to analyse the data collected for the PS and PEO film thickness dependences of the fastest growing wavelength in the system. The predictions of this theory are that the strain induced in the PS layer caused by changes in the area of the PEO/PS interface during the melting of the PEO are sufficient to drive the wrinkling instability. A consideration of the mechanical response of the PEO and PS layers to the deformations caused by wrinkling then allows us to use this simple theory to predict the fastest growing wavelength in the system.     

大面积六硼化镧薄膜阴极制备及性能

 采用电子束蒸发方法在大面积玻璃基底和钽基底上沉积六硼化镧薄膜阴极。分别对玻璃基底上沉积的六硼化镧薄膜的生长取向、附着力与不同蒸发角度(0°, 30°,45°和60°)的关系进行了研究;对钽基底上沉积的六硼化镧薄膜阴极的逸出功进行了研究。结果表明:在基底温度为250 ℃时,制备的六硼化镧薄膜具有(100)晶面择优生长的特点;蒸发角度为45°时,六硼化镧薄膜(100)晶面的晶格常数与靶材相差最小,晶粒较小;根据优化的工艺制备的六硼化镧薄膜阴极的逸出功为2.56 eV。     

The morphology control on the preparation of silver nanotriangles

A seed-mediated growth method was commonly applied to prepare one-dimension nanomaterials. However, some associated particles were unavoidable in the formation of target nanoparticles. Herein, we reported a modified method to prepare silver nanotriangles with higher uniform shape and particle size. The size and morphology of the formed nanoparticles could be controlled by regulating reaction conditions. The results showed that cetyl trimethyl ammonium bromide (CTAB) concentration and seed concentration were related with both the morphology and the particle size. The NaOH concentration, AgNO₃ concentration, and the mole ratio of V_c/Ag⁺ mainly affected the particle size of the formed nanotriangles. The formation of silver nanotriangles may be due to the selective stacking of the new tiny nanoparticles and the oriented growth of silver seed crystals. The oxidizing action of Br⁻/O₂ existing in the CTAB system should be responsible for the final morphology of truncated triangular silver nanoplates.     

BC2N薄膜的柱状生长及生长机理

应用热丝辅助等离子体化学气相沉积法(CVD)合成了表面呈柱状的BC₂N薄膜,X射线、红外及X射线电子能谱分析表明,薄膜的化学组分主要为BC₂N,B,C和N原子间互相结合成键.扫描电镜观察到,薄膜表面形貌呈排列整齐、取向一致的柱体,并且发现这种生长方式与沉积参数密切相关.最后从结合能方面讨论了柱状BC₂N的生长机理. 关键词： 2N')" href="#">BC₂N 柱状生长 CVD法