Atomistic simulation of kink structure on edge dislocation in bcc iron

Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 （111）{011} and 1/2 （111）{112} edge dislocations （EDs） in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 （111）{011} and 1/2 （111）{112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively （b is the magnitude of the Burgers vector）. The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.     

Fe中刃型位错上扭折及掺杂体系的电子结构

利用离散变分方法和DMol方法,研究了体心立方Fe中1/2［111］（110）刃型位错上扭折及掺杂（N,O）体系的电子结构.能量（杂质偏聚能及格位能）计算结果表明,杂质元素N,O进入扭折芯区的偏聚趋势,这与位错扭折引起的晶格畸变有关.同时,在杂质元素周围有一些电荷聚集,导致扭折上电荷的不均匀分布,杂质原子得到电子,其周围Fe原子失去电子.由于N原子的2p轨道与近邻Fe原子的3d4s4p轨道之间杂化,使N原子与近邻Fe原子间有较强的相互作用,不利于扭折的迁移,使位错运动受阻,有利于材料强度的提高;而O与最近邻Fe原子之间的相互作用较弱.杂质-扭折复合体的局域效应明显影响体系的电子结构、能量及性能. 关键词： 电子结构 刃型位错 扭折 杂质元素     

剪切应变下刃型位错的滑移机理的晶体相场模拟

针对刃型位错的滑移运动, 构建包含外力场与晶格原子密度耦合作用的体系自由能密度函数, 建立剪切应变作用体系的晶体相场模型. 模拟了双相双晶体系的位错攀移和滑移运动, 计算了位错滑移的Peierls势垒和滑移速度. 结果表明: 施加较大的剪切应变率作用, 体系能量变化为单调光滑曲线, 位错以恒定速度做连续运动, 具有刚性运动特征; 剪切应变率较小时, 体系能量变化出现周期波动特征, 位错运动是处于低速不连续运动状态, 运动出现周期“颠簸”式滑移运动, 具有黏滞运动特征; 位错启动运动, 存在临界的势垒. 位错启动攀移运动的Peierls势垒要比启动滑移Peierls势垒大几倍. 位错攀移和滑移运动特征与实验结果相符合.     

Ba1-xKxFe2As2单晶(Tc=38.5K)磁通钉扎力与钉扎机理研究

铁基超导体是在2008年由Hosono发现的一种新型超导材料, 由于其具有上临界场高、各向异性小、临界电流密度大等优点, 在世界范围内引起了广泛关注. 以Ba_1-xK_xFe₂As₂为代表的FeAs-122系超导体具有结构简单、合成温度低、单晶容易制备等优点, 是物理学家和材料学家关注的焦点. 本工作在获得最优化掺杂的Ba_1-xK_xFe₂As₂单晶(T_c = 38.5 K)基础上, 通过分析其在不同磁场条件下电阻温度变化关系、不同温度条件下的磁滞回线等数据, 系统的研究了Ba_1-xK_xFe₂As₂单晶磁通钉扎力和磁通钉扎机理. 研究发现Ba_1-xK_xFe₂As₂超导体具有非常高的磁通钉扎势, 其中9 T的外场条件下, 其在H//c轴和H//ab面的钉扎势分别为5800 K和8100 K, 展示出良好的应用前景; 通过进一步分析发现, 其磁通钉扎机理应是由于晶格内部的小尺寸缺陷引起的电子平均自由程变化而导致的δl钉扎.     

外电场对BeH分子结构和势能函数的影响

采用密度泛函B3P86方法,结合Dunning的相关一致五重基cc-PV5Z,设置不同的外电场参量进行优化计算,获得了不同外电场下Be H分子的键长、偶极矩、振动频率和红外光谱等物理性质参数.通过分析参数随外电场的变化关系,判断离解电场所处的范围,设置合适的外电场参数,采用单双取代耦合团簇CCSD(T)方法,扫描计算该范围的单点能获得其势能曲线.结果分析表明物理性质参数和势能随外电场的变化而变化,且外加反向电场时变化幅度更大.采用偶极近似构建外电场下的势能函数模型,编制程序拟合对应的势能函数,得出拟合参数,进而计算临界离解电场参量,结果与数值计算和理论分析较为一致,说明构建的模型是合理和可靠的.这为分析外场下分子光谱、动力学特性和分子Stark效应冷却囚禁提供重要的理论和实验参考.     

外电场对BeH分子结构和势能函数的影响

采用密度泛函B3P86方法, 结合Dunning的相关一致五重基,设置不同的外电场参量进行优化计算,获得了不同外电场下BeH分子的键长、偶极矩、振动频率和红外光谱等物理性质参数. 通过分析参数随外电场的变化关系,判断离解电场所处的范围,设置合适的外电场参数,采用单双取代耦合团簇方法,扫描计算该范围的单点能获得其势能曲线. 结果分析表明物理性质参数和势能随外电场的变化而变化,且外加反向电场时变化幅度更大.采用偶极近似构建外电场下的势能函数模型,编制程序拟合对应的势能函数,得出拟合参数,进而计算临界离解电场参量,结果与数值计算和理论分析较为一致,说明构建的模型是合理和可靠的.这为分析外场下分子光谱、动力学特性和分子Stark效应冷却囚禁提供重要的理论和实验参考.     

Molecular properties and potential energy function model of BH under external electric field

Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.     

Nanoscale continuum calculation of basal dislocation core structures in graphite

In this work, we calculate the core structures of basal dislocations in graphite in a nanoscale continuum framework. The model consists of a stack of buffered Kirchhoff plates where the plates represent the covalent interactions within individual graphene sheets and the buffer layers represent the secondary interactions between them. In the mid-plane of the buffer layers, cohesive surfaces are introduced to account for the nonlinear deformations due to basal dislocations. The cohesive surface separation is governed by using an empirical 4-8 Lennard–Jones potential. Meanwhile, their relative shear sliding is governed by using a newly proposed empirical periodic stacking-fault potential. With these potentials, the core structures of full dislocations and partials are calculated and examined. It is shown that the full dislocations automatically split into partials that repel each other. The core sizes of individual partials, measured between peak stresses, are about 5?nm wide for the edge component and slightly narrower for the screw component. Since these sizes are about 10 times the lattice constant, they lend credence to our continuum model of basal dislocation cores in graphite. It is also shown that when the dislocations are densely packed on the same glide plane, i.e. in a pile-up, with spacing one to two times the core size, the split partials retain their individual identity with well-defined and well-separated stress peaks. Meanwhile, the membrane normal stresses in the graphene sheets rise considerably at the pile-up tips which, in turn, may provoke further deformation and damage modes such as kinking and delamination.     

Fe中<100>{010}刃位错芯结构的各向异性修正

在位错晶格理论基础上,采用改进的Peierls-Nabarro方程研究了Fe中<100>{010}刃位错在各向异性近似下的芯结构和Peierls应力. 各向异性近似下的晶格离散效应、切变模量和能量因子的表达式都已确切给出. 在这三个各向异性因素中,晶格离散效应和能量因子可以使位错宽度变窄,切变模量可以使位错宽度变宽. 相比于各向同性近似,各向异性近似下的位错宽度变窄了近20%,并且各向异性近似下的位错宽度与数值计算的结果相一致. 更为重要的是,各向异性使位错的Peierls应力数值几乎加倍,数量级也由 变成了 ,而这些都会显著影响位错的运动机制. 因此,各向异性对于位错来说非常重要,在研究位错芯结构以及运动机制时需要考虑各向异性的影响.     

Kinetic analysis of dynamic point defect pinning in aluminium initiated by strain rate changes

The role of point defect production during deformation was examined by sealing the vacancy sinks in the grain boundaries with solutes to magnify its effect upon instantaneous strain-rate changes. AA1100 aluminium sheets were thermal-mechanically treated to result in a grain size of about 25 µm and in grain boundaries that were not capable of acting as efficient vacancy sinks. Tensile tests at various temperatures ranging from 78 to 300 K showed that above 195 K, the pinning effect could be quantitatively analysed. A rate equation analysis for mono- and di-vacancy recovery was adopted to perform fits to the deduced change in flow stress with time after strain-rate change from which apparent activation energies were derived. This examination indicates that the migrating species are predominantly di-vacancies. It is concluded that point-defect atmospheres have the capacity to glide in unison with mobile dislocations and hence are sensitive to the magnitude of the strain rate and temperature.     

Dynamics of two-dimensional vortex system in a strong square pinning array at the second matching field

We study the dynamics of a two-dimensional vortex system in a strong square pinning array at the second matching field. Two kinds of depinning behaviors, a continuous depinning transition at weak pinning and a discontinuous one at strong pinning, are found. We show that the two different kinds of vortex depinning transitions can be identified in transport as a function of the pinning strength and temperature. Moreover, interstitial vortex state can be probed from the transport properties of vortices.     

Effective potential for three-body forces in fluids

We develop a model for an effective Axilrod–Teller–Muto (ATM) triple-dipole interaction based on accurate calculations of three-body effects on the third virial coefficient. The effective ATM interaction is written as a two-body density-dependent potential and is obtained by averaging the ATM function over the position of the third particle. It is shown that the addition of the mean ATM potential does not affect much the form of the binary interaction and so it can be incorporated as an effect on the minimum of the potential (position and depth). The underlying binary potentials are modelled by Approximate Non-Conformal (ANC) functions that have been proven to be highly accurate in accounting for effective pair interactions in many fluids of interest. The final total effective potential, binary plus ternary, is expressed in terms of the same ANC functions. The adequacy of the effective three-body force thus found is tested by looking at the pressure and specific heat of various fluids, formed by small nonpolar molecules, in the region of moderate densities where a third-virial approximation is reliable, and then comparing them against experimental results. The critical temperatures and volumes of those fluids are also calculated and the three-body effects on them are assessed.     

Control of soliton characteristics of the condensate by an arbitrary x-dependent external potential

This paper presents a family of soliton solutions of the one-dimensional nonlinear Schrdinger equation which describes the dynamics of the dark solitons in Bose-Einstein condensates with an arbitrary x-dependent external potential.The obtained results show that the external potential has an important effect on the dark soliton dynamical characteristics of the condensates.The amplitude,width,and velocity of the output soliton are relative to the source position of the external potential.The smaller the amplitude of the soliton is,the narrower its width is,and the slower the soliton propagates.The collision of two dark solitons is nearly elastic.     

Zero-range interaction in arbitrary dimensions and in the presence of external forces

We analyze zero-range interactions in arbitrary dimensions and in the presence of external forces in terms of non-local separable potentials. We show that in one-, two- and three-dimensional cases this approach is equivalent to the standard method with a renormalization operator. Our analysis indicates that the method of a projection operator is also useful for studying processes occurring under the influence of additional forces. As an example we present exact solutions for a particle interacting with a static electric field.     

Renormalization of the chemical potential due to multiphonon effects at the surface of metals

We study the relation between renormalization of the chemical potential due to multiphonon effects at the surface of Be(0001) and doping by solving the strong-coupling self-consistent equations of a two-dimensional(2D) electron-phonon interaction system.We present the quasiparticle dispersions and inverse lifetimes of a 2D electron system interacting with Einstein phonons under the different dopings(corresponding to chemical potentials).We find that the effect of electron-phonon interaction on electron structure is strongest at the half filling,but it has no effect on the chemical potential.However,the chemical potential shows distinct renormalization effects away from half filling due to the electron-phonon interaction.     

Theoretical analysis of ferromagnetic microparticles in streaming liquid under the influence of external magnetic forces

The microsphere based detoxification system (MDS) is designed for high specific toxin removal in extracorporeal blood purification using functionalized microparticles. A thin wall hollow fiber membrane filter separates the microparticle-plasma suspension from the bloodstream. For patient safety, it is necessary to have a safety system to detect membrane ruptures that could lead to the release of microparticles into the bloodstream. A non-invasive optical detection system including a magnetic trap is developed to monitor the extracorporeal venous bloodstream for the presence of released microparticles. For detection, fluorescence-labeled ferromagnetic beads are suspended together with adsorbent particles in the MDS circuit. In case of a membrane rupture, the labeled particles would be released into the venous bloodstream and partly captured by the magnetic trap of the detector.A physical model based on fluidic, gravitational and magnetic forces was developed to simulate the motion and sedimentation of ferromagnetic particles in a magnetic trap. In detailed simulation runs, the concentrations of accumulated particles under different applied magnetic fields within the magnetic trap are shown. The simulation results are qualitatively compared with laboratory experiments and show excellent accordance. Additionally, the sensitivity of the particle detection system is proofed in a MDS laboratory experiment by simulation of a membrane rupture.     

Effect of grain-boundary flux pinning in MgB2 with columnar structure

We studied the flux pinning properties by grain boundaries in MgB₂ films prepared by using a hybrid physical chemical vapor deposition method on the c-axis oriented sapphire substrates. All the films we report here had the columnar grains with the growth direction perpendicular to the substrates and the grain sizes in the range of a few hundred nanometers. At very low magnetic fields, no discernable grain-boundary (GB) pinning effect was observed in all measuring temperatures, but above those fields, the effect of GB flux pinning was observed as enhanced critical current densities (J_cs) and reduced resistances when an external magnetic field (B) was aligned parallel to the c-axis. We interpret the B dependence of J_c in the terms of flux line lattice shear inside the columnar grains activated by dislocations of Frank–Read source while the flux lines pinned by GB act as anchors for dislocations. Magnetic field dependence of flux pinning force density for B parallel to the c-axis was reasonably explained by the above model.     

倒装芯片塑料球栅阵列封装器件在外应力下的失效机理

倒装芯片塑料球栅阵列(FC-PBGA)封装形式独特而被广泛应用, 分析研究其在实际应用过程中, 在高温、电、水汽等多种综合环境应力条件作用下的失效机理对提高其应用可靠性有重要意义. 本文对0.13 μm 6层铜布线工艺的FC-PBGA FPGA器件, 通过暴露器件在以高温回流焊过程中的热-机械应力为主的综合外应力作用下的失效模式, 分析与失效模式相对应的失效机理. 研究结果表明, FC-PBGA器件组装时的内外温差及高温回流焊安装过程中所产生的热-机械应力是导致失效的根本原因, 在该应力作用下, 芯片上的焊球会发生再熔融、桥接相邻焊球致器件短路失效; 芯片与基板之间的填充料会发生裂缝分层、倒装芯片焊球开裂/脱落致器件开路失效; 芯片内部的铜/低k互连结构的完整性受损伤而影响FC-PBGA器件的使用寿命.     

Non-autonomous wave solutions for the Gross-Pitaevskii (GP) equation with a parabola external potential in Bose-Einstein condensates

A Gross-Pitaevskii (GP) equation with a parabola external potential is considered, and is transformed into a standard nonlinear Schrödinger (NLS) equation. By using the homogeneous balance principle and F-expansion method, we study non-autonomous wave solutions of the GP equation with a parabola external potential. In particular, based on the similarity transformation, several families of non-autonomous wave solutions of the GP equation are presented with snaking behaviors and different amplitude surfaces. These obtained bright-dark soliton solutions can give some potential applications in Bose-Einstein condensates.     

Image forces on edge dislocations: a revisit of the fundamental concept with special regard to nanocrystals

Two conditions under which image forces become significant are when a dislocation is close to a surface (or interface) or when the dislocation is in a nanocrystal. This investigation pertains to the calculation of image forces under these circumstances. A simple edge dislocation is simulated using finite element method (FEM) by feeding-in the appropriate stress-free strains in idealised domains, corresponding to the introduction of an extra half-plane of atoms. Following basic validation of the new model, the energy of the system as a function of the position of the simulated dislocation is plotted and the gradient of the curve gives the image force. The reduction in energy of the system arises from two aspects: firstly, due to the position of the dislocation in the domain and, secondly, due to deformations to the domain (/surfaces). The second aspect becomes important when the dislocation is positioned near a free-surface or in nanocrystals and can be calculated using the current methodology without constructing fictitious images. It is to be noted that domain deformations have been ignored in the standard theories for the calculation of image forces and, hence, they give erroneous results (magnitude and/or direction) whenever image forces play an important role. An important point to be noted is that, under certain circumstances, where domain deformations occur in the presence of an edge dislocation, the ‘image' can be negative (attractive), zero or even positive (repulsive). The current model is extended to calculate image forces based on the usual concept of an ‘image dislocation’.