Study of surface cell Madelung constant and surface free energy of nanosized crystal grain

Surface cell Madelung constant is firstly defined for calculating the surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be greatly beneficial to the analysis of surface states and the study of the dynamics of crystal nucleation and growth. A new approximative expression of the surface energy and relevant thermodynamic data are used in this calculation. New formula and computing method for calculating the Madelung constant α of any complex crystals are proposed, and the surface free energies and surface electrostatic energies of nanosized crystal grains and the Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized-crystal-grain TiO2 and the surface electrostatic energy（absolute value） of nanosized-crystal-grain α-Al2O3 are found to be the biggest among all the crystal grains including those of other species.

Study of Surface Cell Madelung Constant and Surface Free Energy of Nanosized Crystal Grain

Surface cell Madelung constant is firstly defined in calculating surface free energy of nanosized crystal grains, which explains the physical performance of small crystals and may be great benefit to make surface analysis and study dynamics of crystal nucleus growth. A new approximative expression of surface energy and relevant thermodynamic data was used in this calculation. A new formula and computing method for calculating the Madelung constant a of any complex crystals is proposed, and surface free energies and surface electrostatic energies of nanosized crystal grains as well as Madelung constant of some complex crystals are theoretically calculated in this paper. The surface free energy of nanosized crystal grain TiO2 and surface electrostatic energy（absolute value） of nanosized crystal grain α-A12O3 are found to be the biggest among other crystal grains.

Determination of the Nucleation Region Location of Si Nano-Crystal Grains Prepared by Pulsed Laser Ablation through Changing Position of Substrates

To determine the nucleation region location of Si nano-crystal grains, pulsed laser ablation of Si target is performed in Ar gas of 10 Pa at room temperature with laser fluence of 4 J/cm2, the substrates are located horizontal under ablation spot with different vertical distance. Characteristics of deposited grains are described by scanning electron microscopy, Raman scattering and X-ray diffraction spectra, the results indicate that deposition position on substrates in a certain range is relative to target surface, which changes according to different vertical distance of substrates to ablation spot. Grain size increased?at first and then decreased with addition of lateral distances to target in the range, but the integral distribution rule was independent of position of substrates. Combining with hydrodynamics model, nucleation division model, thermokinetic equation and flat parabolic motion, spatial nucleation region location of grains is obtained through numerical calculations, which is 2.7 mm-43.2 mm to target surface along the plume axis.

PREPARATION OF AMMONIUM PARATUNGSTATE WITH COARSE GRAIN BY EVAPORATING CRYSTALLIZATION

A new technology for the crystallization of ammonium paratungstate with coarse grain has beenstudied. The factors influencing the physi-chemical properties of ammonium paratungstate crystal, such astemperature, concentration, seed crystal, agitation. etc. were examined. It is necessary to keep high temperature and low concentration in the process. and the addition of seed crystal and agitation with air is also in favor of the system. Ammonium paratungstate crystal with particle size of 36-42 μm and apparent density of2. 0-2. 2 g·cm- 3 were obtained by controlling suitable technological parameters.

Switching Phenomena of CuTCNQ Induced Mainly by the Interaction among Microcrystalline Grains

CuTCNQ organic films were prepared separately by spontaneous charge transfer(CT) reaction of Cu with TCNQ in an acetonitrile or thermally activated solid phase diffusion and CT reaction of an alternative vapor deposition of Cu and TCNQ thin films. The m

Effect of Relative Grain Size on the Flow Stress of Polycrystalline FCC Sheets

A dynamic explicit finite element code and rate-dependent elastic-viscoplastic polycrystalline model were used to simulate the simple tension test of annealing FCC polycrystal and 6111-T4 aluminum alloy sheet metal. The variability of flow stress was investigated, which was induced by various grain boundary constraints when the ratio of thickness-to-grain size was changed. The simulated results show that, when the relative grain size increases, the constraint of grain boundary will increase accordingly, which results in the increase of the flow stress of polycrystal. The results agree with experiments.

A FINITE DEFORMATION ANALYSIS OF POLYCRYSTAL BY CONSIDERING THE INFLUENCE OF GRAIN BOUNDARY

By combining grain boundary (GB) and its influence zone, a micromechanic model for polycrystal is established for considering the influence of GB. By using the crystal plasticity theory and the finite element method for finite deformation, numerical simulation is carried out by the model. Calculated results display the microscopic characteristic of deformation fields of grains and are in qualitative agreement with experimental results.

Pressureless reactive sintering mechanism of nanocrystalline Bi_2O_3-Y_2O_3 solid electrolyte

The nanocrystalline Bi2O3-Y2O3 solid electrolyte material was synthesized by pressureless reactive sintering process with Bi2O3 and Y2O3 nano mixed powder as raw materials, which was prepared by a chemical coprecipitation process. The study on the behavior of nano δ-Bi2O3 formation and its grain growth showed that the solid solution reaction of Y2O3 and δ-Bi2O3 to form δ-Bi2O3 occurs mainly in the initial stage of sintering process, and nano δ-Bi2O3 crystal grains grow approximately following the rule of paracurve （（D-D0）^2=K.t） during sintering process. After sintered at 600℃ for 2 h, the samples could reach above 96% in relative density and have dense microstructure with few remaining pores, the δ-Bi2O3 grains are less than 100 nm in size.

Crystallization characteristics of iron-rich glass ceramics prepared from nickel slag and blast furnace slag

The crystallization process of iron-rich glass-ceramics prepared from the mixture of nickel slag（NS） and blast furnace slag（BFS） with a small amount of quartz sand was investigated.A modified melting method which was more energy-saving than the traditional methods was used to control the crystallization process.The results show that the iron-rich system has much lower melting temperature,glass transition temperature（Tg）,and glass crystallization temperature（Tc）,which can result in a further energy-saving process.The results also show that the system has a quick but controllable crystallization process with its peak crystallization temperature at 918°C.The crystallization of augite crystals begins from the edge of the sample and invades into the whole sample.The crystallization process can be completed in a few minutes.A distinct boundary between the crystallized part and the non-crystallized part exists during the process.In the non-crystallized part showing a black colour,some sphere-shaped augite crystals already exist in the glass matrix before samples are heated to Tc.In the crystallized part showing a khaki colour,a compact structure is formed by augite crystals.

Structure defect prediction of single crystal turbine blade by dendrite envelope tracking model

The structure defects such as stray grains during unidirectional solidification can severely reduce the performance of single crystal turbine blades. A dendrite envelope tracking model is developed for predicting the structure defects of unidirectional solidification turbine blade. The normal vector of dendrite envelope is estimated by the gradient of dendrite volume fraction, and the growth velocity of the dendrite envelope (dendrite tips) is calculated with considering the anisotropy of grain growth. The solute redistribution at dendrite envelope is calculated by introducing an effective solute partition coefficient. Simulation tests show that the solute-build-up due to the rejection at envelope greatly affects grain competition and consequently solidification structure. The model is applied to predict the structure defects (e.g. stray grain) of single crystal turbine blade during unidirectional solidification. The results show that the developed model is reliable and has the following abilities: reproduce the growth competition among the different-preferential-direction grains; predict the stray grain formation; simulate the structure evolution (single crystal or dendrite grains).

Primary crystallization process of rapidly solidified Al-Ni-Cu-Nd metallic glasses under continuous heating regime

Rapidly solidified Al 87 Ni 7Cu 3Nd 3 metallic glasses were prepared by using melt spinning. Its calorimetric behavior was characterized by using differential scanning calorimeter. The metallic glasses were partially crystallized under continuous heating regime. Primary crystallization was studied through structural characterization of the amorphous and partially crystallized ribbons by means of conventional X ray diffraction and transmission electron microscopy with selected area electron diffraction. The results show that, the as spun ribbons are fully amorphous and homogeneous on the micron scale, but contain high density of nanoscale quenched in clusters or crystallite embryos. Primary crystallization mainly leads to formation of two phase mixture of α Al nanocrystalline and residual amorphous phase. Precipitation of α Al nanoparticles is limited by build up and overlapped diffusion field of solute atoms with low diffusion rate. At the earlier stage of primary crystallization the crystal nuclei exhibit high density and growth rate. With the α Al crystal growing, the crystal growth rate decreases, and even at the later stage further crystallization into α Al crystal becomes difficult to occur due to thermal stabilization of the residual nickel and neodymium enriched amorphous phase, the saturated values of crystallized volume fraction and α Al crystal diameter getting to 20%30% and 515 nm.

Effect of KNbO_3 content on the crystal structure and electrical properties of(1-x)PbZr_(0.54)Ti_(0.46)O_3-xKNbO_3 piezoelectric ceramics

（1 - x）PbZr0.54Tio.4603-xKNbO3 （0 〈 x 〈 25mo1%） （abbreviated as PZT-xKN） piezoelectric ceramics were successfully fabricated by a traditional sintering technique at 1225℃ for 30 min. The influence of KNbO3 content on the crystal structure and electrical properties of the PZT-xKN piezoelectric ceramics was studied. Samples with 0 〈 x 0.20 show a pure peroskite structure, indicating that ul KNbOdiffused ito the crystal lattice of PZT to form a single solid solution in this compositional range. A second Pb3Nb4013 phase is observed in the PZT-0.25KN sample, showing that the maximum solid solubility of KNbO3 in PZT matrix ceramic is less than 25mo1%. Compared with pure PZT piezoelectric ceramics, samples containing KNbO3 have smaller crystal grains. PZT-0.15KN exhibits excellent piezoelectric properties with d33 ： 209 pC/N.

Nickel-disilicide-assisted excimer laser crystallization of amorphous silicon

Polycrystalline silicon （poly-Si） thin film has been prepared by means of nickel-disilicide （NiSi2） assisted excimer laser crystallization （ELC）. The process to prepare a sample includes two steps. One step consists of the formation of NiSi2 precipitates by heat-treating the dehydrogenated amorphous silicon （a-Si） coated with a thin layer of Ni. And the other step consists of the formation of poly-Si grains by means of ELC. According to the test results of scanning electron microscopy （SEM）, another grain growth model named two-interface grain growth has been proposed to contrast with the conventional Ni-metal-induced lateral crystallization （Ni-MILC） model and the ELC model. That is, an additional grain growth interface other than that in conventional ELC is formed, which consists of NiSi2 precipitates and a-Si. The processes for grain growth according to various excimer laser energy densities delivered to the a-Si film have been discussed. It is discovered that grains with needle shape and most of a uniform orientation are formed which grow up with NiSi2 precipitates as seeds. The reason for the formation of such grains which are different from that of Ni-MILC without migration of Ni atoms is not clear. Our model and analysis point out a method to prepare grains with needle shape and mostly of a uniform orientation. If such grains are utilized to make thin-film transistor, its characteristics may be improved.

Effects of milling and crystallization conditions on microstructure of Nd_2Fe_(14)B/α-Fe powder

Effects of milling and crystallization conditions on microstructure,such as amorphous phase and nanocrystalline phase, were investigated by X-ray diffractometry(XRD),differential scanning calorimetry(DSC),and transmission electron microscopy (TEM),respectively.The results show that nanocomposite Nd2Fe14B/α-Fe powder can be prepared by mechanical milling in argon atmosphere and a subsequent vacuum annealing treatment.The grain sizes of both Nd2Fe14B andα-Fe phase decrease drastically with increasing milling time.After milling for 5 h,the as-milled material consists ofα-Fe nanocomposite phases with the grain size of 10 nm,and some amorphous phases,which can be turned into Nd2Fe14B/α-Fe nanocomposite phases by the subsequent annealing treatment.Milling energy of mechanical milling after 5 h by theoretical calculation is 6 154.25 kJ/g.

Multiscale modelling and simulation of single crystal superalloy turbine blade casting during directional solidification process

As the key parts of an aero-engine,single crystal(SX)superalloy turbine blades have been the focus of much attention.However,casting defects often occur during the manufacturing process of the SX turbine blades.Modeling and simulation technology can help to optimize the manufacturing process of SX blades.Multiscale coupled models were proposed and used to simulate the physical phenomena occurring during the directional solidification(DS)process.Coupled with heat transfer(macroscale)and grain growth(meso-scale),3D dendritic grain growth was calculated to show the competitive grain growth at micro-scale.SX grain selection behavior was studied by the simulation and experiments.The results show that the geometrical structure and technical parameters had strong influences on the grain selection effectiveness.Based on the coupled models,heat transfer,grain growth and microstructure evolution of a complex hollow SX blade were simulated.Both the simulated and experimental results show that the stray grain occurred at the platform of the SX blade when a constant withdrawal rate was used in manufacturing process.In order to avoid the formation of the stray crystal,the multi-scale coupled models and the withdrawal rate optimized technique were applied to the same SX turbine blade.The modeling results indicated that the optimized variable withdrawal rate can achieve SX blade castings with no stray grains,which was also proved by the experiments.

Modelling of composite crystallization

Metal matrix composites(MMCs)have received much attention due to their promising advanced mechanical properties.The aim of this work is to create a micro-macro model of composite crystallization.The developed model is coupled with the process of heat flow in the macroscopic scale,resulting from the heat emission during the nucleation and the growth of grains.Taking into account both of these phenomena,the proposed model is distinguished by a good reflection of reality.Moreover,the presented model assumes that the function of grain density depends on the maximal supercooling and the mass volume of the reinforcement phase particles.The knowledge of the equations,describing the function of grain density depending on the degree of supercooling,is necessary in the,more and more often used,numerical modelling of the casting structure.

Orientation-dependent morphological stability of grain boundary groove

Crystal orientation influences the morphological stability of solid–liquid interface during directional solidification of alloy, resulting in the variation of solidified microstructure. In this paper, the morphological evolution near grain boundary grooves（GBGs） with different crystal orientations in a dilute succinonitrile alloy under low temperature gradient and interface velocity is observed in situ. Under experimental conditions, the macroscopic solid–liquid interface is planar and keeps stable, while in GBGs there emerge protrusion and undulation. It is found that the morphological stability of GBG is dependent on crystal orientation. Specifically, for succinonitrile with a body-centered cubic crystal structure, GBGs around the 100 crystal orientation keep stable, while those apart from the 100 crystal orientation become unstable under the same conditions. So it is concluded that 100 crystal orientation favors the morphological stability of GBG.

Analysis of μ-Czochralski Technique Using Two-Dimensional Crystallization Simulator

μ-Czochralski technique has been analyzed using two-dimensional crystallization simulator. It is observed that the temperature is relatively uniform in the entire Si region after the laser irradiation because the heat conductivity of the Si region is much higher than that of the underneath SiO2. Grain growth advances from the grain filter to the channel region and continues until it collides with what advances from random nucleation in the channel region. When the initial temperature is high, the random nucleation rarely occurs even under the supercooling condition, and the grain size becomes large. Moreover, it is qualitatively reproduced that the grain size increases as the irradiated energy of the laser irradiation increases.

MICROSCOPIC ANALYSIS OF POLYCRYSTALLINE MATERIAL AT HIGH TEMPERATURE

The microscopic analyses of polycrystalline material at high temperature were carried out. The crystal plasticity model proposed by Asaro and Needleman was applied to a polycrystal model in the finite element simulation and the crystal slip system was randomly provided for each crystal. The grain boundary sliding, which was characteristic at high temperature, was also taken into account. It was shown that the inhomo-geneous deformation develops over the polycrystal and that the strain concentration appears around the triple point of crystal grain boundary.

Crystal growth of tungsten during hydrogen reduction of tungsten oxide at high temperature

Crystal growth of tungsten during hydrogen reduction of tungsten oxide (WO3) to prepare coarse grain tungsten powder at high temperature (950 ℃) was studied. The phase composition and morphologies of products were investigated by means of XRD and SEM. The results show that the reduction sequence of hydrogen reduction of WO3 is WO3→WO2.9→W18O49→WO2→W. The step of WO2→W is the critical step which determines the grain size of tungsten powder. The partial pressure (pH2O/pH2) of H2O within powder layer shows strong effect on the nucleation and grain growth of tungsten. By increasing the pH2O/pH2 within powder layer, well-developed coarse grain tungsten powder with particle size above 15 μm is obtained. After carburizing, the powder can be used to produce ultra-coarse grain cemented carbide with grain size above 5 μm.