晶体微观结构的数值计算

晶体微观结构是晶体材料在特定物理条件下其多个能量极小平衔态在空间形成的某种微尺度的规则分布．几何非线性的连续介质力学理论可以用能量极小化原理来解释晶体微观结构的形成，并用Young测度来刻画平衡态各变体在空间的概率分布．定性的理解与定量地分析和计算晶体材料的微观结构对于发展和改进高级晶体功能材料，如形状记忆合金、铁电体、磁至伸缩材料等，有重要的意义．本文回顾了近年来晶体微观结构数值计算方面的最新进展．介绍了计算晶体微观结构的几种数值方法及有关的数值分析结果。     

Single-electron charging spectra: from natural to artificial atoms

We present a theoretical study of the charging spectra in natural and artificial atoms. We apply a model electrostatic potential created by a homogenously charged sphere. This model potential allows for a continuous passage from the Coulomb potential of the nucleus to parabolic confinement potential of quantum dots. We consider electron systems with N=1,…,10 electrons with the use of the Hartree–Fock method. We discuss the qualitative similarities and differences between the chemical potential spectrum of electron systems bound to nucleus and confined in quantum dots.     

The Convergence and Stability of Splitting Finite-Difference Schemes for Nonlinear Evolutionary Equations

We consider a splitting finite-difference scheme for an initial-boundary value problem for a two-dimensional nonlinear evolutionary equation. The problem is split into nonlinear and linear parts. The linear part is also split into locally one-dimensional equations. We prove the convergence and stability of the scheme in L ₂ and C norms. Printed in Lietuvos Matematikos Rinkinys, Vol. 45, No. 3, pp. 413–434, July–September, 2005.     

164Lu的三轴超形变核态的研究

利用TRS方法对双奇核¹⁶⁴Lu的位能面进行了计算,确认了¹⁶⁴Lu核的一条三轴超形变带,结果与实验较好地符合,同时指出了三轴超形变带的一个具体的组态     

Efficient Sequential Quadratic Programming Implementations for Equality-Constrained Discrete-Time Optimal Control

Efficient sequential quadratic programming (SQP) implementations are presented for equality-constrained, discrete-time, optimal control problems. The algorithm developed calculates the search direction for the equality-based variant of SQP and is applicable to problems with either fixed or free final time. Problem solutions are obtained by solving iteratively a series of constrained quadratic programs. The number of mathematical operations required for each iteration is proportional to the number of discrete times N. This is contrasted by conventional methods in which this number is proportional to N ³. The algorithm results in quadratic convergence of the iterates under the same conditions as those for SQP and simplifies to an existing dynamic programming approach when there are no constraints and the final time is fixed. A simple test problem and two application problems are presented. The application examples include a satellite dynamics problem and a set of brachistochrone problems involving viscous friction.     

求解一类变形变分不等式的投影收缩算法及其性质

对一类变形的变分不等式：求，使得提出了一类投影收缩算法，并得到了该算法的收敛性及相关性质．     

弹性力学的Lagrange形式：用Routh方法建立弹性有限变形问题的基本方程

将弹性有限变形问题纳入Lagrange力学的理论体系中，并用经典力学中业已存在的Routh方法构建了有限变形平面应变问题和有限变形平面应力问题的基本微分方程，讨论了有限变形大挠度问题vonkarman方程中存在的矛盾进而提出了两种改进方案．     

Ba（n，x）~（134）Cs，~（134）Ba（n，2n）~（133）Ba，

用中子活化法相对于５４Ｆｅ（ｎ，Ｐ）５４Ｍｎ反应，在１３．５０—１４．８０ＭｅＶ中子能区测量了Ｂａ（ｎ，ｘ）１３４Ｃｓ，１３４Ｂａ（ｎ，２ｎ）１３３Ｂａ，１４０Ｃｅ（ｎ，２ｎ）１３９Ｃｅ，１４２Ｃｅ（ｎ，２ｎ）１４１Ｃｅ和２３Ｎａ（ｎ，２ｎ）２２Ｎａ的反应截面．并将所测的结果和其他作者的结果进行了比较，中子能量是用９０Ｚｒ（ｎ，２ｎ）８９ｍ＋ｇＺｒ反应和９３Ｎｂ（ｎ，２ｎ）９２ｍＮｂ反应截面比法测定的。     

Vibrational control of crystal growth from liquid phase

Modeling and numerical simulations of the convective flows induced by the vibration of the monocrystal during crystal growth have been performed for two configurations simulating the Cz and FZ methods. This permitted to emphasize the role of different vibrational mechanisms in the formation of the average flows. It is shown that an appropriate combination of these mechanisms can be used to counteract the usual convective flows (buoyancy- and/or thermocapillary-driven) inherent to crystal growth processes from the liquid phase. While vibrational convection is rather complex due to these identified mechanisms, the new modeling used in the present paper opens up very promising perspectives to efficiently control heat and mass transfer during real industrial applications of crystal growth from the liquid phase.