Influence of Neodymium on Amorphizability of RS Al-Fe-V-Si-Nd Alloys:An Investigation Using Time Dependent Nucleation Theory

Time dependent nucleation theory was applied to calculate the incubation time required for α Al nucleation in rapid solidified (RS) Al Fe V Si Nd alloys. The nucleation rates were calculated as a function of temperature, and the critical cooling rates required for the formation of amorphous α Al at different neodymium concentrations were calculated too. The addition of neodymium increases the amorphizablity of α Al by increasing the incubation time and decreasing the nucleation rate and the critical cooling rate. The calculations are fitted to experimental results when liquidus temperatures are estimated from an approximation, which treats Al Fe V Si Nd as quasi binary Al Fe system.

Cerium oxide inclusion nucleation mechanism based on classical nucleation theory and two-step nucleation

It is challenging to assess the mechanism responsible for the nucleation of inclusions in metals at high temperatures.The present work therefore systematically investigates the nucleation of cerium oxide inclusions according to classical nucleation theory and a two-step nucleation mechanism.The nucleation rates and nucleation radii of these inclusions are obtained,and the results demonstrate a considerable difference between theoretical and experimental values.On the basis of a two-step nucleation mechanism,(CeO_(2))_(n) and(Ce_(2)O_(3))_(n)(n=1-6)clusters were constructed and the thermodynamic properties of both these clusters and of cerium oxide nanoparticles were analyzed.In addition,the entropies and heat capacity changes of cerium oxides were determined using first principles calculations and are found to be consistent with literature data.The present data indicate that the cerium oxide inclusion nucleation pathway can be summarized as[Ce]+[O]→(CeO_(2))n/(Ce_(2)O_(3))_(n)→(Ce_(2)O_(3))_(n)→(Ce_(2)O_(3))_(2)→core(Ce_(2)O_(3)crystal)-shell((Ce_(2)O_(3))_(2) cluster)nanoparticles→(Ce_(2)O_(3))bulk.

Suppression of ice nucleation in supercooled water under temperature gradients

Understanding the behaviours of ice nucleation in non-isothermal conditions is of great importance for the preparation and retention of supercooled water. Here ice nucleation in supercooled water under temperature gradients is analyzed thermodynamically based on classical nucleation theory(CNT). Given that the free energy barrier for nucleation is dependent on temperature, different from a uniform temperature usually used in CNT, an assumption of linear temperature distribution in the ice nucleus was made and taken into consideration in analysis. The critical radius of the ice nucleus for nucleation and the corresponding nucleation model in the presence of a temperature gradient were obtained. It is observed that the critical radius is determined not only by the degree of supercooling, the only dependence in CNT, but also by the temperature gradient and even the Young's contact angle. Effects of temperature gradient on the change in free energy, critical radius,nucleation barrier and nucleation rate with different contact angles and degrees of supercooling are illustrated successively.The results show that a temperature gradient will increase the nucleation barrier and decrease the nucleation rate, particularly in the cases of large contact angle and low degree of supercooling. In addition, there is a critical temperature gradient for a given degree of supercooling and contact angle, at the higher of which the nucleation can be suppressed completely.

Molecular simulation studies on natural gas hydrates nucleation and growth:A review

How natural gas hydrates nucleate and grow is a crucial scientific question.The research on it will help solve practical problems encountered in hydrate accumulation,development,and utilization of hydrate related technology.Due to its limitations on both spatial and temporal dimensions,experiment cannot fully explain this issue on a micro-scale.With the development of computer technology,molecular simulation has been widely used in the study of hydrate formation because it can observe the nucleation and growth process of hydrates at the molecular level.This review will assess the recent progresses in molecular dynamics simulation of hydrate nucleation and growth,as well as the enlightening significance of these developments in hydrate applications.At the same time,combined with the problems encountered in recent hydrate trial mining and applications,some potential directions for molecular simulation in the research of hydrate nucleation and growth are proposed,and the future of molecular simulation research on hydrate nucleation and growth is prospected.

Asymmetric nucleation processes in spontaneous mode switch of active matter

Flocking and vortical are two typical motion modes in active matter.Although it is known that the two modes can spontaneously switch between each other in a finite-size system,the switching dynamics remain elusive.In this work,by computer simulation of a two-dimensional Vicsek-like system with 1000 particles,we find from the perspective of the classical nucleation theory that the forward and backward switching dynamics are asymmetric:going from flocking to vortical is a one-step nucleation process,while the opposite is a two-step nucleation process,with the system staying in a metastable state before reaching the final flocking state.

Single long-polymer translocation through a long pore

This paper theoretically studies the free energy and conformational entropy of a long polymer threading a long nanopore （no/N ≥0.1） on external electric field. The polymer expanded model is built in this paper, that is, a single long polymer chain with N monomers （each of size a） threading a pore with no monomers can be regarded as polymer with N ＋ no monomers translocating a 2-dimension hole embedded in membrane. A theoretical approach is presented which explicitly takes into account the nucleation theory. Our calculations imply that, the structure of polymer changes more acutely than other situation, while its leading monomer reaches the second vacuum and its end monomer escapes the first vacuum. And it is also shown that the length scale of polymer and pore play a very important role for polymer translocation dynamics. The present model predicts that the translocation time depends on the chemical potential gradient and the property of the solvent on sides of pore to some extent.

An extended master-equation approach applied to aggregation in freeway traffic

We restudy the master-equation approach applied to aggregation in a one-dimensional freeway, where the decay transition probabilities for the jump processes are reconstructed based on a car-following model. According to the reconstructed transition probabilities, the clustering behaviours and the stochastic properties of the master equation in a one-lane freeway traffic model are investigated in detail The numerical results show that the size of the clusters initially below the critical size of the unstable cluster and initially above that of the unstable cluster all enter the same stable state, which also accords with the nucleation theory and is known from the result in earlier work. Moreover, we have obtained more reasonable parameters of the master equation based on some results of cellular automata models.

Comments on "Reexamination of Correlations for Nucleate Site Distribution on Boiling Surface by Fractal Theory

In recently published paper by Yang Chunxin[1], I reexamined the paper. On page 128, the paper 'pointed out that the size and spatial distribution density of nucleation sites presented on real boiling surface can be described by the normalized fractal distribution function, and the physical meaning of parameters involved in some experimental correlations proposed by early investigations are identified according to fractal distribution'. However, the definition on fractal dimension given by Yang[1] is highly questionable, and the results obtained by Yang are contradictory to the basic fractal theory. Here are my comments:

Lamellar thickness transition of melt-crystallized polybuten-1 tetragonal phase: configurational change in chain folding directions

Lamellar crystal thickness lc of isotactic polybutene-1(it-PB1)have been investigated for crystal-lization in the melt over a wide range of crystallization temperature T from 40°C to 90°C by small angle X-ray scattering experiments and density measurements.The crystal thickness lc demonstrates two linear dependences on inverse supercooling and a transition from one dependence to the other has been observed around T=65°C.Each of the two dependences obeys the nucleation theory in the high and low supercooling ranges,respec-tively.Chain folding free energy q determined from the low supercooling range is larger than that determined from the high supercooling range.Possible mechanisms for the transition are discussed taking account of entropy of chain folding directions.

Precipitation kinetics of complex precipitate in multicomponent systems

A kinetic model based on the classical nucleation and growth theory has been proposed to predict the precipitation behavior of complex precipitate. The method for calculating absolute solution temperature, which is an important guidance for determining solution treatment temperature, is also proposed based on thermodynamic model. In the model, nucleation of the second phase is assumed to be controlled by the effective diffusion, which involves the bulk diffusion and dislocation pipe diffusion, and growth is controlled by the bulk diffusion of forming elements. The interfacial energy of complex precipitate is calculated by the linear interpolation method, and the effects of alloying elements on precipitation behavior are manifested using weighted means of their diffusivities and concentration. The predictions were compared with the experimental measurements, and a good agreement was obtained.