Algebraic Multigrid Preconditioning for Finite Element Solution of Inhomogeneous Elastic Inclusion Problems in Articular Cartilage

In studying biomechanical deformation in articular cartilage, the presence of cells (chondrocytes) necessitates the consideration of inhomogeneous elasticity problems in which cells are idealized as soft inclusions within a stiff extracellular matrix. An analytical solution of a soft inclusion problem is derived and used to evaluate iterative numerical solutions of the associated linear algebraic system based on discretization via the finite element method, and use of an iterative conjugate gradient method with algebraic multigrid preconditioning (AMG-PCG). Accuracy and efficiency of the AMG-PCG algorithm is compared to two other conjugate gradient algorithms with diagonal preconditioning (DS-PCG) or a modified incomplete LU decomposition (Euclid-PCG) based on comparison to the analytical solution. While all three algorithms are shown to be accurate, the AMG-PCG algorithm is demonstrated to provide significant savings in CPU time as the number of nodal unknowns is increased. In contrast to the other two algorithms, the AMG-PCG algorithm also exhibits little sensitivity of CPU time and number of iterations to variations in material properties that are known to significantly affect model variables. Results demonstrate the benefits of algebraic multigrid preconditioners for the iterative solution of assembled linear systems based on finite element modeling of soft elastic inclusion problems and may be particularly advantageous for large scale problems with many nodal unknowns.     

GGA-based analysis of the metformin adsorption on BN nanotubes

Density functional theory (DFT) studies are done to investigate structural and electronic properties of (5,5) chirality single walls boron nitride nanotubes (BNNTs) in the armchair model interacting with metformin (MF) on the surface and ends. Our calculations consider the exchange-correlation energies with the Hamprecht–Cohen–Tozer–Handy functional within the generalized gradient approximation (HCTH-GGA) and the double polarized DNP base function. The geometry optimization follows the minimum energy criterion for all six geometries we have considered. Results show that the MF is adsorbed through the groups NH₂–NH at one end of the nanotube. The system polarity is increased which indicates the possible dispersion and solubility. Moreover the interaction between these species induces an increase in the chemical reactivity of the order of 0.42 eV. Meanwhile the solvation in water keeps the semiconductor characteristics of both nanotube and MF. The work function of the BNNT-MF is drastically reduced respect to the pristine system when the BN nanotube is doped at its surface and ends with carbon. This means that the functionalized BN nanotube facilitates conditions to improve field emission.     

Environment of the P b center at the Si(111)/oxide interface

We assess several models for the environment of the P _b center (Si dangling bond center) at the interface of Si(111) with its oxide. The comparison of hyperfine constants observed with those predicted using large cluster models favors a local structure in which there is an Si-Si bond within the oxide close to the Si dangling bond. Such Si-Si bonds are also suggested by a number of other experiments and are consistent with the reactive layer model proposed to rationalize a range of oxidation studies.     

New formulation of restricted growth processes

We present a new formulation of a class of growth models-those which evolve according to an exclusion process. This formulation is based upon a transformation of the probability distribution function which involves Grassmann variables. This method is very general and enables one to derive an exact stochastic differential equation for the model of interest. We describe this method using the traffic model as an example.     

微合金化元素对Fe—A1界面结合的第一性原理研究

利用第一性原理中的DFT理论研究了Fe／A1界面的能量学和电子结构，讨论了替位型掺杂的元素Zn、Mn、Ni在Fe／A1界面处的作用．结果表明：元素Zn、Mn、Ni都会优先替换界面处的Fe原子，使得界面结合能增加，体系更稳定，有利于界面的结合；跨界面的Fe原子与Al原子之间的电荷布居、键长以及差分电荷密度图的计算表明：掺杂后有利于跨界面的Fe-Al间成键，从而加强了Al层与Fe基体的结合，且结合强度由强到弱依次为：掺Zn〉掺Mn〉掺Ni；与实验比较吻合．最后对掺杂Zn的增韧机理加以解释．     

基于LXI总线的压气机试验台测试系统设计及应用

本文介绍了基于LXI总线的压气机测试系统,阐述了该系统的主要特点和优势。试验中对电压、压力、温度、流量和频率等参数进行采集和记录,然后通过系统软件性能分析端提供专业的算法分析接口,接入压气机性能分析计算链以及其他用户自定义的算法进行实时性能分析,从而实现压力机性能的测试及判断。经过试验验证,该系统运行稳定,基于LXI总线的仪器和基于网络的数据发布方式既能满足试验数据实时采集、现场监视,多专业灵活分析等功能,提供灵活的接口形式满足不同专业的实时分析,实现了压气机性能的测试和试验风险的掌控。     

Study on electrical defects level in single layer two-dimensional Ta_2O_5

Two-dimensional atomic-layered material is a recent research focus, and single layer Ta_2O_5 used as gate dielectric in field-effect transistors is obtained via assemblies of Ta_2O_5 nanosheets. However, the electrical performance is seriously affected by electronic defects existing in Ta_2O_5. Therefore, spectroscopic ellipsometry is used to calculate the transition energies and corresponding probabilities for two different charged oxygen vacancies, whose existence is revealed by x-ray photoelectron spectroscopy analysis. Spectroscopic ellipsometry fitting also calculates the thickness of single layer Ta_2O_5,exhibiting good agreement with atomic force microscopy measurement. Nondestructive and noncontact spectroscopic ellipsometry is appropriate for detecting the electrical defects level of single layer Ta_2O_5.     

On the role of the interface charge in non-ideal metal–semiconductor contacts

The bias dependent interface charge is considered as the origin of the observed non-ideality in current–voltage and capacitance–voltage characteristics. Using the simplified model for the interface electronic structure based on defects interacting with the continuum of interface states, the microscopic origin of empirical parameters describing the bias dependent interface charge function is investigated. The results show that in non-ideal metal–semiconductor contacts the interface charge function depends on the interface disorder parameter, density of defects, barrier pinning parameter and the effective gap center. The theoretical predictions are tested against several sets of published experimental data on bias dependent ideality factor and excess capacitance in various metal–semicoductor systems.     

硅单粒子位移损伤多尺度模拟研究

本文结合分子动力学方法和动力学蒙特卡罗方法, 研究了单个粒子入射硅引起的位移损伤缺陷的产生和演化过程; 基于Shockley-Read-Hall理论计算了单个粒子入射引起的位移损伤缺陷导致的泄漏电流增加及其演化过程, 比较了缺陷退火因子与泄漏电流退火因子之间的差异, 并将计算结果与实验值进行了对比. 结果表明, 计算泄漏电流时, 仅考虑一种缺陷的情况下缺陷退火因子与泄漏电流退火因子相同, 考虑两种缺陷类型情况下二者在数值上有所区别, 但缺陷退火因子仍能在一定程度上反映泄漏电流的退火行为. 分子动力学模拟中采用Stillinger-Weber势函数和Tersoff势函数时缺陷退火因子和泄漏电流退火因子与实验结果一致, 基于Stillinger-Weber势函数的计算结果与实验值更为接近.     

顺磁性La2/3Sr1/3MnO3层对Bi0.8Ba0.2FeO3薄膜多铁性能的影响

界面效应在提升异质结构材料的多铁性能方面有着重要的作用. 本文采用脉冲激光沉积技术在SrTiO₃(STO)基片上制备了Bi_0.8Ba_0.2FeO₃(BBFO)/La_2/3Sr_1/3MnO₃(LSMO)异质结. X-射线衍射图谱表明异质结呈现单相外延生长, 利用高分辨透射电镜进一步证实了BBFO为四方相结构. X-射线光电子能谱证实异质结中只存在Fe³⁺ 离子, 没有产生价态的变化, 揭示了异质结铁电和铁磁性的增强与BBFO/LSMO的界面有关. 同时, 测试了磁电阻(MR)和磁介电(MD), 当磁场强度为0.8 T, 温度为70 K时, MR约为-42.2%, MD约为21.2%. 并且发现在180 K时出现磁相的转变. 实验结果揭示出异质界面效应在提升材料的多铁性和磁电耦合效应方面具有超常的优点, 是加快多铁材料实际应用的有效途径.