Short-range order, atomic structure, and dynamics of the amorphous alloy Ni80Zr20

The method of molecular dynamics with pair-interaction potentials calculated in terms of pseudopotential theory is used to model the rapid quenching process and to study the atomic structure and lattice dynamics of the alloy Ni₈₀Zr₂₀ in the amorphous state. The total and partial atomic radial distribution functions and the densities of vibrational states are calculated, and the nearest-neighbor interatomic distances and coordination numbers are determined. Fiz. Tverd. Tela (St. Petersburg) 39, 961–963 (June 1997)     

Über die Interpretation der Röntgenbeugungsdiagramme von mehrkomponentigen Schmelzen

The final results of x-ray diffraction experiments in molten alloys are electron distribution curves. These are used to get a decision between statistical distribution of the atoms of different kinds in the melt, between ordering of the atoms or between segregation. The according equations are deduced and finally a simple graphical method for the evaluation of the results is given. Important fact for the evaluation of molten alloys with a great difference between the atomic numbers of the two components is the number of scattering electrons in the first coordination sphere. With molten alloys which show little difference between the atomic numbers of the components the radius of the first coordination sphere is deciding. Finally it is shown, that the short range order parameter, which until now only was used in regard to the ordering in solid solutions, also can be used to get valuable results of the degree of ordering in molten alloys.     

Coordination Number of Ternary Mixtures of Spheres†

This paper presents an experimental study of the coordination number of ternary mixtures of particles of sizes 24.4 : 11.6 : 6.4 (mm) by the use of the liquid bridge technique. It generates detailed information about the distributed coordination numbers corresponding to different types of contacts between small, medium and large components. The analysis is focused on the mean coordination numbers corresponding to these contacts. The results indicate that these partial mean coordination numbers vary with the volume fractions of the components while the overall mean coordination number is essentially a constant and independent of particle size distribution.     

Modeling the cohesive energy and melting point of nanoparticles by their average coordination number

We present a relation between the average coordination number and the cohesive energy for nanoparticles that shows that the ratio of nanoparticles cohesive energy to the bulk value is equal to the ratio of the nanoparticles average coordination number to that of the bulk. We consider the effect of lattice and surface packing factors on the average coordination numbers of the atoms in the nanoparticle. The melting temperature of nanoparticles has been calculated from the obtained relation for cohesive energy, and predictions for the cohesive energy and melting temperature of the nanoparticles have been compared with other theoretical models and available experimental data and the results of molecular dynamics simulations.     

Partial pair correlation functions and viscosity of liquid Al–Si hypoeutectic alloys via high-energy X-ray diffraction experiments

The liquid structure of Al–Si hypoeutectic binary alloys was characterized by diffraction experiments using a high-energy X-ray (synchrotron) beam source. The diffraction experiments were carried out for liquid pure Al, Al–3?wt% Si, Al–7?wt% Si, Al–10?wt% Si and Al–12.5?wt% Si alloys at several temperatures. The salient structure information such as structure factor (SF), pair distribution function (PDF), radial distribution function (RDF), coordination number (CN) and atomic packing densities (PD) were quantified as a function of Si concentration and melt temperatures. Reverse Monte Carlo (RMC) analysis was carried out using the diffraction experimental data to quantify the partial pair correlation functions, such as partial structure factor, partial pair distribution function (PPDF) and partial radial distribution function. Furthermore, the partial pair distribution function and the liquid atomic structure information were used in a semi-empirical model to evaluate the viscosity of these liquid alloys at various melt temperatures. The results show that the viscosity determined by semi-empirical methods using the atomic structure information is in good agreement with the experimentally determined viscosity values.     

基于遗传算法的Au-Cu-Pt三元合金纳米粒子的稳定结构研究

合金纳米粒子展示出单金属粒子所不具有的多功能性能, 而其稳定结构的研究对于进一步了解其催化性能具有重要的意义. 本文采用改进的遗传算法和量子修正Sutton-Chen型多体势对二十四面体Au-Cu-Pt三元合金纳米粒子的稳态结构进行了系统的研究. 针对不同尺寸、不同组成比例的合金纳米粒子, 探讨了遗传算法的收敛性及初始构型对稳态结构的影响. 计算的结果表明: 初始结构的选取并不影响最终的稳定结构, 并且改进的遗传算法具有较好的稳定性; Au和Cu形成表面偏聚, 而Pt则倾向于分布在内层; 当Au或Cu比例较小时, Au和Cu表现出表面最大偏聚; 当Au与Cu原子数之和大于表面原子数时, 二者表现出竞争偏聚, 且Cu的偏聚效应较强; 随着Au, Cu原子数继续增长至大于表面和次表面原子数之和时, Au的偏聚性能增强. 此外, Cu在占据表面后, 会越过次外层, 与Pt在内层形成混合相结构.     

Cross section of electron-nucleus bremsstrahlung near the short-wavelength limit

Using the partial-wave formalism the cross section of bremsstrahlung for a pure Coulomb field is calculated for various atomic numbers of the target nucleus and various incident electron energies. The results are compared to those of previous theories. For intermediate and large atomic numbers the latter cross sections undervalue significantly the present ones. Except for low atomic numbers the cross sections in Born approximation with the Coulomb correction by Elwert yield more accurate results than the cross sections obtained by using the approximate Sommerfeld-Maue wave function. The effect of screening is small for low atomic numbers. At nonrelativistic energies the number of required partial waves is rather large for target nuclei with high atomic numbers, contrary to the expectations. The pertinent results exceed the numerical values including screening by factors of up to five. They verify the assumption that the nonrelativistic cross section of Sommerfeld is fairly accurate even for high atomic numbers.     

以最大原子密度定义合金相中的第一近邻团簇

本文提出利用不同壳层所包含的径向原子密度, 即单位体积内的原子个数随着径向的分布, 来方便而精确地定义团簇, 即具有最大径向原子密度的且表面呈现三角密堆结构的完整壳层为第一近邻团簇. 最后以Al-Ni-Zr合金相为例说明了该方法的合理性与适用性, 及此方法所定义的团簇与非晶形成的关系.     

压强对液态InGaAs快速凝固过程中微观结构变化的影响

采用分子动力学方法模拟不同压强下液态InGaAs的快速凝固过程,并采用双体分布函数、键角分布函数、配位数统计以及可视化等方法,从微观结构的不同层面分析了压强对凝固过程微观结构的影响机制。结果表明：对于InGaAs体系,压强对最近邻和次近邻的原子排布都有影响,但对次近邻原子排列的影响更为明显,通过次近邻原子键角的调整,使得原子排列更加紧密,体系的短程有序度增强。在原子的配位数结构上,随着压强的增加,部分三配位向四配位发生转变,从而使整个体系达到致密的结构。     

压强对液态InGaAs快速凝固过程中微观结构变化的影响

采用分子动力学方法模拟不同压强下液态InGaAs的快速凝固过程,并采用径向分布函数、键角分布函数、配位数统计以及可视化等方法,从微观结构的不同层面分析了压强对凝固过程微观结构的影响机制.结果表明:对于InGaAs体系,压强对最近邻和次近邻的原子排布都有影响,但对次近邻原子排列的影响更为明显,通过次近邻原子键角的调整,使得原子排列更加紧密,体系的短程有序度增强.在原子的配位数结构上,随着压强的增加,部分三配位向四配位发生转变,从而使整个体系达到致密的结构.     

Structural properties of amorphous TiO<Subscript>2</Subscript> nanoparticles

Structural properties of amorphous TiO₂ spherical nanoparticles have been studied in models with different sizes of 2 nm, 3 nm, 4 nm and 5 nm under non-periodic boundary conditions. We use the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. Structural properties of an amorphous nanoparticle obtained at 350 K have been analyzed in detail through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, we show the radial density profile in a nanoparticle. Calculations show that size effects on structure of a model are significant and that if the size is larger than 3 nm, amorphous TiO₂ nanoparticles have a distorted octahedral network structure with the mean coordination number Z_Ti-O ≈6.0 and Z_O-Ti ≈3.0 like those observed in the bulk. Surface structure and surface energy of nanoparticles have been obtained and presented.     

Syntesis and structure investigations of nanostructures massive of GaAs

A new approach to the synthesis of ordered GaAs nanostructure massives via thermal deposition onto porous aluminum oxide matrices with ordered channel arrangement is described. The geometric characteristics of nanostructures, their structural states, and local atomic structures are studied. Parameters of local atomic structure (e.g., interatomic distances and coordination numbers) are obtained for comparing to the data on GaAs continuous films.     

Atomic structure of PtCu nanoparticles in PtCu/C catalysts from EXAFS spectroscopy data

Deposited electrocatalysts with different distributions of components in PtCu bimetallic nanoparticles involved in their composition were synthesized by simultaneous and sequential reduction of Cu(2+) and Pt(IV) in a carbon suspension. The dependence of the atomic structure of PtCu nanoparticles on the synthesis conditions and the degree of influence of post-treatment was established from analysis of the changes in Fourier transforms of the experimental Pt and Cu EXAFS spectra, as well as the structural parameters obtained by their fitting before and after the treatment of the materials in an acid solution. A technique was proposed for visualizing the atomic structure of synthesized bimetallic nanoparticles. This technique made it possible to determine the character of the distribution of the components over the nanoparticle volume in accordance with the component composition and local atomic structure parameters determined from EXAFS spectroscopy and to obtain the visualization of the distribution of the components in PtCu nanoparticles synthesized by the aforementioned methods.     

Be原子在Be基底上的沉积过程研究

利用分子动力学方法模拟了Be原子在Be基底上的沉积过程. 模拟了沉积粒子不同入射动能条件下, 沉积薄膜表面形态的差异. 在一定能量范围内, 增加粒子入射动能可以减小薄膜的表面粗糙度. 但是, 过高的入射动能, 不利于减小薄膜表面粗糙度. 通过沉积薄膜中原子配位数以及单个原子势能沿薄膜厚度的分布, 分析沉积原子入射动能对于薄膜及表面结构的影响. 沉积动能较大时, 薄膜的密度较大; 单个原子势能沿薄膜厚度分布较为连续; 同时薄膜中原子应力沿薄膜厚度分布较为连续. 最后, 分析了沉积粒子能量转化的过程、粒子初始动能对基底表面附近粒子局部动能增加的影响.     

Microstructural analysis of liquid and amorphous SiO2 nanoparticles

Microstructural properties of liquid and amorphous SiO₂ nanoparticles have been investigated via molecular dynamics (MD) simulations with the interatomic potentials that have weak Coulomb interaction and Morse-type short-range interaction under non-periodic boundary conditions. Structural properties of spherical nanoparticles with different sizes of 2, 4 and 6 nm obtained at 3500 K have been studied through partial radial distribution functions (PRDFs), coordination number and bond-angle distributions, and compared with those observed in the bulk. The core and surface structures of liquid SiO₂ nanoparticles have been studied in detail. We found significant size effects on structure of nanoparticles. Calculations also show that if the size is larger than 4 nm, liquid SiO₂ nanoparticles at the temperature of 3500 K have a lightly distorted tetrahedral network structure with the mean coordination number Z_Si-O≈4.0 and Z_O-Si≈2.0 like those observed in the bulk. Moreover, temperature dependence of structural defects and SiO_x stoichiometry in nanoparticles on cooling from the melt has been found and presented.     

Regularization of absorber or doorway states in heavy-particle collisions

We present a unified theoretical basis of the recently proposed regularization method of absorber or doorway states. The theory is applicable to the close-coupling solutions of time-dependent Schrödinger equations corresponding to Hamiltonians containing singular terms and with a partial continuum spectrum. The presentation and illustrations are restricted to the treatment of atomic collisions.Dedicated to Prof. Werner Sandhas on the occasion of his 60th birthday     

Lithium salt dissociation in non-aqueous electrolytes modeled by ab initio calculations

The dissociation of seven different lithium salts has been investigated using standard computational chemistry methods addressing the solvation via direct coordination by solvent molecules and via computing the total free energies in solution by a continuum method. The different methods to study lithium salt dissociation are evaluated with respect to total and partial contributions. Recommendations for further use as a qualitative tool are made.     

Distribution of atoms in a ternary alloy with a free surface in the self-consistent field approximation

Analytical form for the functions describing atomic distribution of the components in the subsurface layer of a ternary alloy has been found in a closed form in the self-consistent field approximation, without taking correlation into account. The functions obtained allow one to construct concentration profiles of the components near the surface, to calculate the component surface concentration, and to investigate the dependence of the composition on the surface of the alloy crystal on temperature, and surface relaxation of coordination numbers and energies of the nearest neighbor interatomic interaction in an alloy. An analysis of the character of temperature dependencies of the composition on the surface has been performed for various alloys.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 47–52, August, 1982.     

Prediction of nanoparticles’ size-dependent melting temperature using mean coordination number concept

Many models have been developed to predict size-dependent melting temperature of nanoparticles. A new model based on the cluster mean coordination number (MCN) calculations is developed in this work. Results of the model for Al, Au, Pb, Ag, Cu, In, Sn, and Bi were compared with other models and experiments. The comparison indicated that the MCN model is in good agreement with available experimental values. It is also found that the melting temperature is more dependent on particle size as the atomic radius increased.