High-speed superplasticity of microcrystalline alloys under conditions of local grain boundary melting

A model is proposed for the high-speed superplasticity of materials under conditions of local grain boundary melting at temperatures close to solidus. It is shown that the local melting of grain boundaries containing segregations of impurity atoms, results in the formation of a structure consisting of liquid-phase regions and solid intergranular bridges which provide cohesion of the grains during the deformation process. The equilibrium concentration, dimensions, and activation energy for the formation of solid bridges are determined as a function of the temperature, initial impurity concentration in the boundary, and the boundary thickness. A mechanism is proposed for grain-boundary slip under conditions of local grain boundary at anomalously high strain rates. Zh. Tekh. Fiz. 68, 38–42 (December 1998)     

Atomic mechanism of homogeneous melting of bcc Fe at the limit of superheating

Atomic mechanism of homogeneous melting of bcc Fe is studied via monitoring spatiotemporal arrangements of the liquid-like atoms, which are detected by the Lindemann criterion of melting, during the heating process. Calculations are performed by molecular dynamics (MD) simulations. Calculations show that liquid-like atoms occur randomly in the crystalline matrix at temperature far below the melting point due to local instability of the crystalline lattice. Number of liquid-like atoms increases with increasing temperature and they have a tendency to form clusters. Subsequently, a single percolated liquid-like cluster is formed in the crystalline model and at the melting point 99% atoms in the model become liquid-like to form a liquid phase. Melting is also accompanied by the sudden changes in various static and thermodynamic quantities. However, total melting is reached just at the point above the melting one. Three characteristic temperatures of the homogeneous melting of bcc Fe are determined.     

Local vibrations in fcc crystals with two-parametric substitutional impurities

The threshold parameters of defects (the mass defect and the relative change in the force constants) are determined at which local vibrations start to occur in an fcc crystal with substitutional impurities. The characteristics of local vibrations are investigated, and the influence of the defect parameters on the frequency of local vibrations and their decay rate with distance from the impurity atom is analyzed. The frequencies and the intensities of local vibrations are calculated for the nearest neighboring atoms of an impurity, which, combined with the impurity atom, form a defect cluster.     

Single impurity effect on the melting of nanoclusters

We show by molecular dynamics simulations that the melting temperature of clusters can be tuned by selective doping. In fact, a single Ni or Cu impurity in Ag icosahedral clusters considerably increases the melting temperature even for sizes of more than a hundred atoms. The upward shift is correlated to the strain relaxation induced by a small central impurity in icosahedral clusters.     

Ab initio thermodynamic characteristics of the formation of oxygen vacancies,and boron,carbon, and nitrogen impurity centers in anatase

Using the ab initio projector augmented wave (PAW) method, calculations are performed for the electronic energy-band structure of titanium dioxide having the structure of anatase doped with boron, nitrogen, and carbon. Thermodynamic characteristics are determined for the formation of impurity centers, such as the preference energy for the interstitial position, the energy of impurity oxidation, and the energy of oxygen vacancy formation. It is shown that under the conditions of thermodynamic equilibrium the interstitial position of boron atoms is stable, whereas carbon atoms, depending on the oxygen pressure, can occupy both interstitial positions and substitutional positions of oxygen atoms, and nitrogen atoms replace oxygen atoms. It is shown that the presence of oxygen vacancies promotes the thermodynamic stability of carbon and nitrogen atoms. The obtained densities of electronic states correspond to ESR spectroscopy data, which indicates the presence of spin-polarized electrons in the states of the oxygen vacancy.     

Structural phase transition in a large cluster

The effect of a phase transition between structures in a large cluster with a pair interatomic interaction on the thermodynamic parameters of the cluster is analyzed. The statistical parameters of a cluster consisting of 923 atoms are determined for an icosahedron and a face-centered cubic (fcc) structure. The specific heat and entropy of this cluster are calculated in the case when the transition between the icosahedron and fcc structures has the greatest effect on these parameters, so that at zero temperature this cluster has the structure of an icosahedron, and as the temperature increases to the melting point it assumes an fcc structure. Even with this, the contribution of the excitations of the atomic configurations to the thermodynamic parameters of a cluster is small compared with the excitation of vibrations in the cluster. The contribution of a configurational excitation in the thermodynamic parameters of a cluster becomes substantial for the liquid state of clusters.     

Effect of voids and pressure on melting of nano-particulate and bulk aluminum

Molecular dynamics simulations are performed using isobaric–isoenthalpic (NPH) ensembles to study the effect of internal defects in the form of voids on the melting of bulk and nano-particulate aluminum in the size range of 2–9 nm. The main objectives are to determine the critical interfacial area required to overcome the free energy barrier for the thermodynamic phase transition, and to explore the underlying mechanisms for defect-nucleated melting. The inter-atomic interactions are captured using the Glue potential, which has been validated against the melting temperature and elastic constants for bulk aluminum. A combination of structural and thermodynamic parameters, such as the potential energy, Lindemann index, translational-order parameter, and radial-distribution functions, are employed to characterize the melting process. The study considers a variety of void shapes and sizes, and results are compared with perfect crystals. For nano aluminum particles smaller than 9 nm, the melting temperature is size dependent. The presence of voids does not impact the melting properties due to the dominancy of nucleation at the surface, unless the void size exceeds a critical value beyond which lattice collapse occurs. The critical void size depends on the particle dimension. The effect of pressure on the particulate melting is found to be insignificant in the range of 1–300 atm. The melting behavior of bulk aluminum is also examined as a benchmark. The critical interfacial area required for the solid–liquid phase transition is obtained as a function of the number of atoms considered in the simulation. Imperfections such as voids reduce the melting point. The ratio between the structural and thermodynamic melting points is 1.32. This value is comparable to the ratio of 1.23 for metals like copper.     

硅纳米结构晶体管中与杂质量子点相关的量子输运

在小于10 nm的沟道空间中,杂质数目和杂质波动范围变得十分有限,这对器件性能有很大的影响.局域纳米空间中的电离杂质还能够展现出量子点特性,为电荷输运提供两个分立的杂质能级.利用杂质原子作为量子输运构件的硅纳米结构晶体管有望成为未来量子计算电路的基本组成器件.本文结合安德森定域化理论和Hubbard带模型对单个、分立和耦合杂质原子系统中的量子输运特性进行了综述,系统介绍了提升杂质原子晶体管工作温度的方法.     

The physical process of melting and freezing

It is suggested that at the melting temperature the wavelength of the average thermal phonon vibration is equal to or is a harmonic of the distance separating the atomic layers in the crystal. This resonance between the phonon and lattice vibrations equals out the energy of the vibrating atoms in the surface layer. If this “uniform” energy is higher than the energy corresponding to the metastable transition state then all the surface atoms lose its position stability. In order to make the jump to the next potential well energy is required to overcome on the viscous resistance of the liquid. If this energy, latent heat of fusion, is supplied then the atomic/molecular sheet or platelets from the surface are detached and melting occurs. The proposed model is consistent with all of the characteristic features of melting and freezing. Equations calculating the average phonon wavelength and the corresponding lattice distance at the melting temperature are derived from fundamental thermodynamic relationships. The required thermodynamic parameters are determined from experiments of the nine selected highly symmetrical solids. The calculated wavelengths of the phonon vibration are equal to or is a harmonic of the $d$-spacing of the atomic/molecular layers in agreement with theory.     

Local phase transition near impurity center in neon cryocrystals

The effect of impurity centers (Ar, Kr or Xe) on the character of neon lattice rearrangement around these centers is studied by the VUV luminescence method. The temperature and time dependences of spectral intensity distribution are measured in a wide range of impurity concentrations. The observed stepwise changes in spectral characteristics are treated as a f.c.c.-h.c.p. phase transition in a local region. It is found that the region size may include 10³ atoms.     

Thermal behavior of paramagnetic Gd3+ centers in CsSrCl3

The temperature dependence of the order parameters and the axial initial splitting parameter of Gd³⁺ impurity complexes is measured in the first low-symmetry phase of CsSrCl₃, and the relationship between these parameters is found. The parameters of the thermodynamic potential, which takes into account the interaction of the order parameter with strains, are estimated. The nature of the temperature dependence of the axial initial splitting parameter in the cubic phase is explained. Fiz. Tverd. Tela (St. Petersburg) 41, 2065–2069 (November 1999)     

Microscopic mechanism responsible for radiation-enhanced diffusion of impurity atoms

Modelling of radiation-enhanced diffusion (RED) of boron and phosphorus atoms during irradiation of silicon substrates respectively with high- and low-energy protons was carried out. The results obtained confirm the previously arrived conclusion that impurity diffusion occurs by means of the ‘impurity atom – intrinsic point defect’ pairs and that the condition of the local thermodynamic equilibrium between substitutional impurity atoms, nonequilibrium point defects created by irradiation, and the pairs is valid. It is shown that using RED, one can form a special impurity distribution in the semiconductor substrate including retrograde profiles with increasing impurity concentration in the bulk of the semiconductor. In addition, modelling of radiation-induced segregation of nitrogen implanted in stainless steel modified by titanium is carried out. It is shown that vacancy-impurity complexes are responsible for nitrogen diffusion in an implanted layer excluding the ‘tail’ region. The calculations performed give clear evidence in favour of further investigation of various doping processes based on RED, especially the processes of plasma doping, to develop a cheap method for forming specific impurity distributions in the near surface region.     

激光等离子体去除微纳颗粒的热力学研究

微杂质污染一直是影响精密器件制造质量和使用寿命的关键因素之一.对于微纳米杂质颗粒用传统的清洗方式(超声清洗等)难以去除,而激光等离子体冲击波具有高压特性,可以实现纳米量级杂质颗粒的去除,具有很大的应用潜力.本文主要研究了激光等离子体去除微纳米颗粒过程中的热力学效应:实验研究了激光等离子体在不同脉冲数下对Si基底上Al颗粒去除后的颗粒形貌变化,发现大颗粒会发生破碎而转变成小颗粒,一些颗粒达到熔点后发生相变形成光滑球体,这源于等离子体的热力学效应共同作用的结果.为了研究微粒物态转化过程,基于冲击波传播理论研究,得到冲击波压强与温度特性的演化规律;同时,利用有限元模拟方式研究激光等离子冲击波压强和温度对微粒作用规律,得到了颗粒内随时间变化的应力分布和温度分布,并在此基础上得到等离子体对颗粒的热力学作用机制.     

To the theory of phase transitions in relaxors

It is shown that the process of charge carrier localization on impurity centers is of importance. Localized carriers produce local electric fields, thereby stimulating the appearance of an induced polarization near the phase transition point. The direction of this polarization is dictated by the spatial distribution of the centers occupied by charge carriers. The temperature dependence of the dielectric constant is determined by the dynamics of the local-center occupation with decreasing temperature. The dispersion of the dielectric constant is determined by the vibrational characteristics of the local states forming near a localized charge. The phase transitions in relaxors are considered in the framework of the thermodynamic approach.     

Correlations between thermodynamic characteristics of alkali halide crystals and the binding energy of dipolons

The thermodynamic properties of alkali halide crystals are considered. Correlations between the thermodynamic characteristics (such as the melting temperature, the melting energy, and the jump in the entropy upon melting) and the binding energy of dipolons are established for 16 alkali halide crystals.     

Melting of a polycrystalline material

Calculating the melting temperature of a solid with a known model of interaction between atoms is nowadays a comparatively simple task. However, when one simulates a single crystal by molecular dynamics method, it does not normally melt at the melting temperature. Instead, one has to significantly overheat it. Yet, a real material melts at the melting point. Here we investigate the impact of the defects and the grain boundaries on melting. We demonstrate that defects and grain boundaries have similar impact and make it possible to simulate melting in close vicinity of thermodynamic melting temperature. We also show that the Z method might be non-applicable in discriminating a stable submelting phase.     

Screening due to non-equilibrium carriers in presence of deep repulsive traps

The characteristics of screening length due to non-equilibrium electrons at low lattice temperatures are investigated theoretically, when the lifetime of the carriers is controlled by deep repulsive traps. The calculations have been made covering a wide range of the electric field, starting from a weakly heated carrier ensemble up to the onset of impurity breakdown. Apart from becoming field dependent, the screening length now shows a rather complicated dependence upon the lattice temperature. The numerical results for high-purity covalent semiconductors like Ge and Si show that the characteristics of the screening length are now significantly different from what one obtains for an ensemble of carriers that is in thermodynamic equilibrium with the lattice atoms.     

Point defects and deep traps in III–V compounds

It is now generally agreed that almost all deep defects in as-grown III–V compounds, and in other semiconductors as well, are not simple, single, substitutional impurities or single vacancies or interstitial atoms. The deep defects observed at room temperature are complexes that may involve all of these. Complexes form from single defects and impurity atoms introduced during crystal growth and processing as the material cools to room temperature. The study of deep defects is therefore an inherently complex subject. In the author's opinion, it is no use to propose simple models with a minimal number of assumed defects and parameters which are adjusted so as to fit some limited set of data. Rather one ought to model the thermodynamic history of the material allowing all plausible defects in the calculations with the best theoretical estimates of their parameters to be adjusted only slightly to fit the widest possible range of data. This modeling must consider not only equilibrium defect concentrations, but also the kinetics of crystal growth, dissolution and oxidation as well as defect diffusion, trapping and complex formation both with and without the effects of photoionization, recombination and electromigration. We are almost to the point where such a model can be performed.     

Determination and Analysis of the Thermodynamic Regimes of Xenon Plasmas

Xenon is a common element employed, for example, as impurity in magnetically confined plasmas or the medium in which radiative shocks propagate in laboratory astrophysics. In both situations, it is required the knowledge of plasma parameters such as the average ionization, the charge state distribution, the atomic level populations and the radiative properties. In most cases, the plasmas are under non‐local thermodynamic equilibrium (NLTE) conditions and these quantities should be determined by means of the so‐called collisionalradiative models. For a high Z element like xenon this is a complex task and entails a high computational cost since it is necessary to solve a very large set of rate equations. In this work are characterized the thermodynamic regimes of xenon plasmas as a function of the matter density and temperature. This fact will allow us to establish in which regions of density and temperature the assumption of local thermodynamic equilibrium (LTE) is accurate and also in which regions it can be retained to estimate some plasma parameters but not others. Moreover, it is also provided information about the average ionization in a wide range of plasma conditions which covers both LTE and NLTE regimes which is valuable information in order to optimize subsequent calculations. Finally, it is also performed an analysis of the differences of NLTE and LTE simulations on several relevant plasma parameters. With this purpose, a comparison is made between the results of the calculation using detailed NLTE modeling with simulations that use the same energy level structure, but atomic populations that are forced into LTE (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Knight shifts around vacancies in the 2D Heisenberg model

The local response to a uniform field around vacancies in the two-dimensional spin-1/2 Heisenberg antiferromagnet is determined by numerical quantum Monte Carlo simulations as a function of temperature. It is possible to separate the Knight shifts into uniform and staggered contributions on the lattice which are analyzed and understood in detail. The contributions show interesting long- and short-range behavior that may be of relevance in NMR and susceptibility measurements. For more than one impurity, remarkable nonlinear enhancement and cancellation effects take place. We predict that the Curie impurity susceptibility will be observable for a random impurity concentration even in the thermodynamic limit.