Space–time integrated least squares: a time‐marching approach

A time‐marching formulation is derived from the space–time integrated least squares (STILS) method for solving a pure hyperbolic convection equation and is numerically compared to various known methods. Copyright © 2004 John Wiley & Sons, Ltd.     

Disordered kalsilite KAlSiO4

The X‐ray powder diffraction pattern that corresponds to the disordered state of kalsilite (potassium aluminium orthosilicate), KAlSiO₄, is investigated. The directionality of (Al,Si)O₄ tetrahedra within single six‐membered tetrahedral ring building units (S6R) could not be defined. With equal probability for the directionality of each tetrahedra within one S6R [free apex pointing up (U) or down (D)], an undefined sequence of U and D directionalities is needed to describe the S6R building units. The extinction conditions of disordered kalsilite are also different compared to ordered kalsilite within the space group P6₃. In disordered kalsilite, h0l and hhl reflections with l = 2n + 1 are systematically absent.     

Closed and open-ended stacking fault tetrahedra formation along the interfaces of Cu–Al nanolayered metals

Stacking fault tetrahedra (SFTs) are volume defects that typically form by the clustering of vacancies in face-centred cubic (FCC) metals. Here, we report a dislocation-based mechanism of SFT formation initiated from the semi-coherent interfaces of Cu–Al nanoscale multilayered metals subjected to out-of-plane tension. Our molecular dynamics simulations show that Shockley partials are first emitted into the Cu interlayers from the dissociated misfit dislocations along the Cu–Al interface and interact to form SFTs above the triangular intrinsic stacking faults along the interface. Under further deformation, Shockley partials are also emitted into the Al interlayers and interact to form SFTs above the triangular FCC planes along the interface. The resulting dislocation structure comprises closed SFTs within the Cu interlayers which are tied across the Cu–Al interfaces to open-ended SFTs within the Al interlayers. This unique plastic deformation mechanism results in considerable strain hardening of the Cu–Al nanolayered metal, which achieves its highest tensile strength at a critical interlayer thickness of ~4 nm corresponding to the highest possible density of complete SFTs within the nanolayer structure.     

A Theoretical Perspective to Study the Optical Properties of Tetrafluoroborates

In this study, a series of tetrafluoroborates with non-π-conjugated [BF₄] tetrahedra are investigated systematically by first-principles calculations. Theoretical studies demonstrate that tetrafluoroborates with alkali and/or alkaline-earth metals are more favorable for deep-ultraviolet transmission and are comparable to the classical deep-ultraviolet (deep-UV) material, MgF₂. Furthermore, bandgap decrease with the increasing of ionic radii in alkali and/or alkaline-earth metals. Introducing highly polarizable cations with d₁₀-configuration or cations with lone pair electrons into the structure will decrease the bandgaps. The birefringence and second harmonic generation effects are not large enough in tetrafluoroborates because polarizability anisotropy and hyperpolarizability in non-π-conjugated [BF₄] tetrahedra are much smaller than those in π-conjugated groups. However, the second harmonic generation effect for [BF₄] tetrahedra has a higher contribution in comparison with that due to birefringence. To effectively synthesize the borate fluorides or fluorooxoborates in the deep-UV region, raw materials with B−F bonds are preferred.     

pyMolDyn: Identification,structure, and properties of cavities/vacancies in condensed matter and molecules

pyMolDyn is an interactive viewer of atomic systems defined in a unit cell and is particularly useful for crystalline and amorphous materials. It identifies and visualizes cavities (vacancies, voids) in simulation cells corresponding to all seven 3D Bravais lattices, makes no assumptions about cavity shapes, allows for atoms of different size, and locates the cavity centers (the centers of the largest spheres not including an atom center). We define three types of cavity and develop a method based on the split and merge algorithm to calculate all three. The visualization of the cavities uses the marching cubes algorithm. The program allows one to calculate and export pair distribution functions (between atoms and/or cavities), as well as bonding and dihedral angles, cavity volumes and surface areas, and measures of cavity shapes, including asphericity, acylindricity, and relative shape anisotropy. The open source Python program is based on GR framework and GR3 routines and can be used to generate high resolution graphics and videos. © 2016 Wiley Periodicals, Inc.     

车载SINS行进间初始对准方法

针对车载捷联惯导系统,提出了一种行驶条件下的初始对准方法。通过实施两次技术性短时停车(共计30s),利用车辆启动前和行进途中停车状态下的重力矢量,确定初始时刻载体坐标系(定义为惯性坐标系)和中间时刻一个过渡坐标系的姿态关系;经姿态转换,实现车载捷联惯导系统行进间高精度自对准。16次车载实验结果表明:该方法的方位对准精度达到0.03°(1σ),水平精度优于0.005°(1σ);对准时间长短可变。该对准方法不需要外部速度观测,对准中间过程自由行驶,有利于提高载车机动能力。     

An implicit-explicit upwind algorithm for the parabolized Navier-Stokes equations

In this paper, a second-order implicit-explicit upwind algorithm has been developed for three-dimensional Parabolized Navier-Stokes (PNS) equations. The agreement between the results of the new upwind algorithm and those of the implicit upwind algorithm and its ability in marching a long distance along the streamwise direction have been shown for the supersonic viscous flow past a sphere-cone body. The CPU time is greatly reduced. The project supported by the National Natural Science Foundation of China     

推进－迭代算法计算效率的研究

本文对求解三维定常超音速动性流场的一次空间推进，在每一个推进站沿伪时间层局部迭代的推进－迭代算法作了进一步的研究．在每一推进站（侧向平面）沿伪时间层局部迭代时，给出了四种不同的隐式迭代方法，即沿侧面两个方向（法向和周向）全用隐式；法向隐式而周向采用Ｇａｕｓｓ－Ｓｉｌｄｌｅ来回扫描迭代；法向隐式而周向显式及以系数矩阵谱半径代替系数矩阵的简化标量隐式算法．用这四种算法模拟了三维球锥黏性绕流，给出了四种不同算法的计算效率和收敛特性比较．     

Determination of unknown functions in a mathematical model of ductal carcinoma in situ

This study deals with the numerical investigation of a mathematical model of breast cancer at the initial growth stage known as ductal carcinoma in situ. This model considered as an inverse problem and the uniqueness of solution of this inverse problem is proved. To solve this problem, a computational approach is developed based on an iterative procedure and space marching and mollification methods. The stability and convergence results are given to support the method theoretically. Two test problems are considered to demonstrate the efficiency and ability of the proposed numerical approach.