Coherent potential approximation for quaternary alloys: Application to phonon spectra in one dimension

The coherent potential approximation is generalized for application to quaternary alloys of the types A_xC_yB_1?x?yD and A_xB_1?xC_yD_1?y. Formalisms are developed for and application is made to the calculation of the phonon spectra of random, mass-disordered quaternary alloys of both types in one dimension.     

Ni,Al及其合金的一种嵌入原子势

嵌入原子势在金属材料的结构及其物性的计算机模拟方面仍然有着重要的作用.针对面心立方结构的镍、铝及其合金,我们拟合了一种简单形式的嵌入原子势.势参数的拟合使用了相应材料的晶格常数,结合能、空位形成能以及三个弹性常数C_(11),C_(12),C_(44).除了一些高频部分的合理偏差之外,使用拟合的势参数得到的声子谱与实验结果符合良好.此外,得到的状态方程也与第一原理的理论结果很好地符合,说明了此嵌入原子势的可靠性.     

A microstructure-based yield stress and work-hardening model for textured 6xxx aluminium alloys

The plastic properties of an aluminium alloy are defined by its microstructure. The most important factors are the presence of alloying elements in the form of solid solution and precipitates of various sizes, and the crystallographic texture. A nanoscale model that predicts the work-hardening curves of 6xxx aluminium alloys was proposed by Myhr et al. The model predicts the solid solution concentration and the particle size distributions of different types of metastable precipitates from the chemical composition and thermal history of the alloy. The yield stress and the work hardening of the alloy are then determined from dislocation mechanics. The model was largely used for non-textured materials in previous studies. In this work, a crystal plasticity-based approach is proposed for the work hardening part of the nanoscale model, which allows including the influence of the crystallographic texture. The model is evaluated by comparison with experimental data from uniaxial tensile tests on two textured 6xxx alloys in five temper conditions.     

Adhesive contact: from atomistic model to continuum model

Two types of Lennard-Jones potential are widely used in modeling adhesive contacts. However, the relationships between the parameters of the two types of Lennard-Jones potential are not well defined. This paper employs a self-consistent method to derive the Lennard-Jones surface force law from the interatomic Lennard-Jones potential with emphasis on the relationships between the parameters. The effect of using correct parameters in the adhesion models is demonstrated in single sphere-flat contact via continuum models and an atomistic model. Furthermore, the adhesion hysteresis behaviour is investigated, and the S-shaped force-distance relation is revealed by the atomistic model. It shows that the adhesion hysteresis loop is generated by the jump-to-contact and jump-off-contact, which are illustrated by the S-shaped force-distance curve.     

A model of grain refinement and strengthening of Al alloys due to cold severe plastic deformation

This paper presents a model which quantitatively predicts grain refinement and strength/hardness of Al alloys after very high levels of cold deformation through processes including cold rolling, equal channel angular pressing (ECAP), multiple forging (MF), accumulative roll bonding (ARB) and embossing. The model deals with materials in which plastic deformation is exclusively due to dislocation movement within grains, which is in good approximation the case for many metallic alloys at low temperature, for instance aluminium alloys. In the early stages of deformation, the generated dislocations are stored in grains and contribute to overall strength. With increase in strain, excess dislocations form and/or move to new cell walls/grain boundaries and grains are refined. We examine this model using both our own data as well as the data in the literature. It is shown that grain size and strength/hardness are predicted to a good accuracy.     

Multiscale modelling of precipitation in concentrated alloys: from atomistic Monte Carlo simulations to cluster dynamics I thermodynamics

In a recent paper, the authors showed how the clusters free energies are constrained by the coagulation probability, and explained various anomalies observed during the precipitation kinetics in concentrated alloys. This coagulation probability appeared to be a too complex function to be accurately predicted knowing only the cluster distribution in Cluster Dynamics (CD). Using atomistic Monte Carlo (MC) simulations, it is shown that during a transformation at constant temperature, after a short transient regime, the transformation occurs at quasi-equilibrium. It is proposed to use MC simulations until the system quasi-equilibrates then to switch to CD which is mean field but not limited by a box size like MC. In this paper, we explain how to take into account the information available before the quasi-equilibrium state to establish guidelines to safely predict the cluster free energies.     

A simple model to predict long-range atomic ordering temperatures in Cu-based shape memory alloys

The order–disorder and order–order phase transition temperatures in the austenitic phase of Cu-based shape memory alloys were used to obtain a set of first- and second-neighbour pair interchange energies. To this end, a mean field model was postulated. Then, the applicability to different alloys of this simple model was analysed. It was found that a good agreement with the experimental phase diagram is obtained for Cu–Zn–Al, Cu–Al–Ni and Cu–Al–Be alloys using composition-independent parameters. It was also found that for Cu–Al–Mn alloys, composition-dependent pair interchange energies need to be employed.     

Ising model for the alloys according to the effective field theory

FeAl alloys in their disordered structural phase have been investigated through an Ising model where besides exchange interactions between nearest-neighbors Fe atoms, a superexchange interaction mediated by Al atoms is also taken into account. The model has been approximately treated according to the effective field theory. Although the phase diagram, as a function of Al concentration, is similar to the one previously obtained from Bogoliubov variational approach for the free energy, a different behavior for the superexchange interaction is achieved, which can also be physically accepted for this system.     

中国理论物理学家与生物学家结合的典范——回顾汤佩松和王竹溪先生对植物细胞水分关系研究的历史性贡献(上)

文章介绍了我国生物学家汤佩松先生和理论物理学家王竹溪先生42年前在植物生理学方面作出的一项具有重要历史意义的贡献．他们于1941年先于西方科学家二十多年提出解释植物细胞水分关系的热力学理论,首先引入了水势概念．然而这项贡献一直被埋没四十多年才得到承认．文章分析了汤佩松和王竹溪先生工作的内容、历史地位及其产生的背景,讨论了其在国内外的遭遇的原因及今日应当从中记取的教训．     

Site-diluted quantum Heisenberg spin model applied to the magnetic properties of Fe–Al disordered alloys

In this work we present a theoretical study of the magnetic behavior of disordered Fe–Al alloys on the basis of a simple-diluted quantum Heisenberg spin model with the assumption that the exchange interaction J depends on the Al concentration q. We calculated the critical temperature and exponents through the mean field renormalization group method. An acceptable fit to the experimental phase diagram for Al concentration in the range 0.30q0.45 is obtained.     

经颅磁刺激感应外电场作用下最小神经元模型放电起始动态机理分析

经颅磁刺激(TMS)是一种采用电磁线圈在大脑指定区域产生磁场的刺激方式. TMS的治疗原理是通过电磁感应产生作用于神经元的外加电场进而影响神经元编码. 然而目前TMS感应外电场改变神经元编码的内在机理尚不清楚.研究表明, 神经元编码由神经元的放电起始动态机理决定. 本文建立了TMS感应外电场作用下的最小神经元模型, 采用相平面分析和分岔分析方法, 研究了外电场作用下神经元放电起始动态的动力学机理, 并从阈下电位的不同动力学特性离子电流竞争角度揭示了TMS感应外电 场作用下神经元放电起始动态的生理学机理.     

Self-consistent Shaw optimized model potential: Application to the determination of structural and atomic transport properties of liquid alkali metals by molecular dynamics simulations

The ‘first-principles’ fully non-local and energy-dependent optimized model potential (OMP) derived by Shaw is developed further. In contrast to Shaw's original paper, OMP parameters are derived in a self-consistent manner that does not rely on knowledge of experimental values of the ionization and cohesive energies. To our knowledge, this is the first time that this method has been used for effective potential calculations. In an application to liquid Li, Na, and K alkali metals, we used OMP pseudopotential-based interactions between ions to carry out standard molecular dynamics simulations. In the calculations, the ionic structure for the liquid state was first checked at a temperature near the melting point. Similar accurate calculations, but for atomic transport properties, predict the temperature dependence of the self-diffusion coefficients. The theoretical results obtained are in overall agreement with available experimental measurements. Thus, one can have some confidence in the ability of the optimized model potential to give a good representation of the physical properties of these alkali ions in the liquid environment.