Anti-diffusion method for interface steepening in two-phase incompressible flow

In this paper, we present a method for obtaining sharp interfaces in two-phase incompressible flows by an anti-diffusion correction, that is applicable in a straight-forward fashion for the improvement of two-phase flow solution schemes typically employed in practical applications. The underlying discretization is based on the volume-of-fluid (VOF) interface-capturing method on unstructured meshes. The key idea is to steepen the interface, independently of the underlying volume-fraction transport equation, by solving a diffusion equation with reverse time, i.e. an anti-diffusion equation, after each advection time step of the volume fraction. As the solution of the anti-diffusion equation requires regularization, a limiter based on the directional derivative is developed for calculating the gradient of the volume fraction. This limiter ensures the boundedness of the volume fraction. In order to control the amount of anti-diffusion introduced by the correction algorithm we propose a suitable stopping criterion for interface steepening. The formulation of the limiter and the algorithm for solving the anti-diffusion equation are applicable to 3-dimensional unstructured meshes. Validation computations are performed for passive advection of an interface, for 2-dimensional and 3-dimensional rising-bubbles, and for a rising drop in a periodically constricted channel. The results demonstrate that sharp interfaces can be recovered reliably. They show that the accuracy is similar to or even better than that of level-set methods using comparable discretizations for the flow and the level-set evolution. Also, we observe a good agreement with experimental results for the rising drop where proper interface evolution requires accurate mass conservation.     

磁场下含结构缺陷多组分超晶格中的局域电子态和电子输运

在有效质量近似理论下，利用转移矩阵和有效垒高方法研究了有限磁场下含结构缺陷的多组分超晶格中局域电子态的性质.在考虑各组分层有效质量的失配时，外加磁场会导致磁耦合效应的出现.磁耦合效应不仅引起局域电子能级的量子化，并且随着朗道指数或磁场强弱的变化，局域能级及其局域程度都会发生显著移动，特别是对高能区域的局域电子态影响更大.此外，还计算了电子输运系数，讨论了含结构缺陷的三组分超晶格中局域电子能级与输运谱透射禁区中的共振透射峰的关系，发现两者之间有着很好的对应关系，为相应的实验研究提供了依据. 关键词： 超晶格 局域电子态 磁场     

Weak Galerkin finite element methods combined with Crank-Nicolson scheme for parabolic interface problems

This article is devoted to the a priori error estimates of the fully discrete Crank-Nicolson approximation for the linear parabolic interface problem via weak Galerkin finite element methods (WG-FEM). All the finite element functions are discontinuous for which the usual gradient operator is implemented as distributions in properly defined spaces. Optimal order error estimates in both $L^{\infty}(H^1)$ and $L^{\infty}(L^2)$ norms are established for lowest order WG finite element space $({\cal P}_{k}(K),\;{\cal P}_{k-1}(\partial K),\;\big[{\cal P}_{k-1}(K)\big]^2)$. Finally, we give numerical examples to verify the theoretical results.     

Correlation between Al2O3 particles and interface of Al-Al2O3 coatings by cold spray

Al-Al₂O₃ composite coatings with different Al₂O₃ particle shapes were prepared on Si and Al substrate by cold spray. The powder compositions of metal (Al) and ceramic (Al₂O₃) having different sizes and agglomerations were varied into ratios of 10:1 wt% and 1:1 wt%. Al₂O₃ particles were successfully incorporated into the soft metal matrix of Al. It was found that crater formation between the coatings and substrate, which is typical characteristic signature of cold spray could be affected by initial starting Al₂O₃ particles. In addition, when the large hard particles of fused Al₂O₃ were employed, the deep and big craters were generated at the interface between coatings and hard substrates. In the case of pure soft metal coating such as Al on hard substrate, it is very hard to get proper adhesion due to lack of crater formation. Therefore, the composite coating would have certain advantages.     

Room and high-temperature scanning tunnelling microscopy and spectroscopy (HT-STM/STS) investigations of surface nanomodifications created on the TiO2(1 1 0) surface

High-temperature scanning tunnelling microscopy, scanning tunnelling spectroscopy and current imaging tunnelling spectroscopy (HT-STM/STS/CITS) were used to study the topographic and electronic structures changes due to surface modifications of the TiO₂(1 1 0) surface caused by the STM tip. In situ high-temperature STM results showed that the created modifications were stable even at elevated temperatures. The STS/CITS results showed the presence of energy gap below the Fermi level on the untreated regions. The disappearance of energy gap below the Fermi level on the modifications created by the tip was observed. It is assumed that the presence of the tip can change the chemical stoichiometry of the surface from TiO_2−x towards Ti₂O₃.     

Kinetic stabilization of Fe film on GaAs(1 0 0): An in situ X-ray reflectivity study

We study the growth of Fe films on GaAs(1 0 0) at a low temperature, 140 K, by in situ X-ray reflectivity (XRR) using synchrotron radiation. The XRR curves are well modeled by a single Fe layer on GaAs both at the growth temperature and after annealed at the room temperature. We found that the surface became progressively rougher during the growth with the growth exponent, β_S = 0.43 ± 0.14. The observed β_S is attributed to the restricted interlayer diffusion at the low growth temperature. The change of the interface width during growth was minimal. When the Fe film was annealed to room temperature, the surface smoothed, keeping the interface width almost unchanged. The confinement of the interface derives from that the diffusion of Ga and As proceeds via the inefficient bulk diffusion, and the overlying Fe film is kinetically stabilized.     

The millimeter wave rotational spectrum of pyruvic acid

The rotational spectrum of pyruvic acid has been investigated for the first time in the millimeter-wave region, at 160-314 GHz, and also in supersonic expansion, at 10-17.4 GHz. The analysis of the broadband spectra recorded in this work was carried out with the newly developed AABS software package for Assignment and Analysis of Broadband Spectra, and precise spectroscopic constants are reported for the ground state, the first excited state of the low-frequency skeletal torsional mode ν₂₄, and the first excited state of the methyl torsional mode ν₂₃. Limited results have also been obtained for several higher excited states. The dataset for the ground state currently exceeds 1500 lines and for both the A and E internal rotor sublevels spans the complete range of values of K_a at the mid values of J for the measured transitions. The results were analysed with three freely available computer programs employing different strategies for dealing with internal rotation and a comparative discussion of their merits is made.     

Improvement of modified analytic embedded atom method potentials for noble metals and Cu

The modified analytic embedded atom model (EAM) potentials considering farther neighbor atoms are improved for the noble metals (Ag, Au, Pt, Pd, Rh) and Cu. We not only adopt an end processing function and an enhanced smooth continuous condition for the pair potential, but also adjust the model parameters of multi-body potential by fitting a cohesive energy, a mono-vacancy formation energy, the Rose equation curve for the cohesive energy as a function of lattice parameter, a structure energy difference, elastic parameters and an equilibrium condition of crystal. The calculation results of structure energy differences misfit the experiment data for the noble metals and Cu in the unimproved EAM, because anyone of these differences have not been considered in the calculation of its model parameters. After the modification, the model showed better simulation results for the noble metals and Cu.     

在电子传输层中添加PVK提高钙钛矿太阳能电池的性能

为了探究PVK对倒置平面异质结钙钛矿太阳能电池电子传输层的影响,向电子传输层PCBM中添加了一种富电子的聚乙烯基咔唑(PVK).采用原子力显微镜、PL光谱对薄膜进行了表征.实验结果表明:少量PVK的添加提高了覆盖在钙钛矿薄膜上PCBM层的平整度.当PVK的添加质量分数为4%时得到最佳器件效率,相比于纯PCBM作为电子传输层的器件,器件效率由(5.11±0.14)% 提升到(9.08±0.46)%.当PVK的添加质量分数大于4%时,粗糙度又趋于变大.PL光谱显示,少量PVK的加入使钙钛矿/电子传输层薄膜的PL强度降低,并使PL峰蓝移.研究表明:向PCBM中掺杂适量PVK能够改善钙钛矿/电子传输层/Al的界面接触,减少漏电流,并能够减少钙钛矿表面陷阱和晶界缺陷,减少电荷复合,从而提高了器件性能.     

A PSDPF interaction to describe the 1 ?ω intruder states in sd shell nuclei

In the level schemes of sd shell nuclei, there is generally at relatively low excitation energies, coexistence of normal 0 ?ω positive parity states and of intruder 1 ?ω negative parity states. The aim of the present work is to describe these intruder states in the full p-sd-pf model space with a ⁴He core allowing one nucleon jump between the major shells. To construct our PSDPF interaction, we first modified the p-sd and sd-pf cross-monopole terms and then applied a fitting procedure to adjust all PSDPF parameters by comparing an extended set of experimental and calculated excitation energies. Results obtained with the new interaction have been finally compared with experimental data for nuclei throughout the sd shell.