Theoretical investigation of intrinsic point defects and the oxygen migration behavior in rare earth hafnates

In this work, the composition-dependent point defect types and formation energies of RE₂Hf₂O₇ (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO₂ excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE₂O₃ excess. The energy barriers for the migration along the V_O48f - V_O48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity.     

基于VMD和BSA-KELM的高陡边坡位移预测模型研究

边坡位移的时间序列曲线存在复杂的非线性特性,传统的预测模型精度不足以满足预测要求。为此提出了基于变分模态分解的鸟群优化-核极限学习机的预测模型,并用于河北省某水泥厂的边坡位移预测。该方法首先采用VMD把边坡位移序列分解为一系列的有限带宽的子序列,再对各子序列分别采用相空间重构并用核极限学习机预测,采用鸟群算法优化相空间重构的嵌入维度和KELM中惩罚系数和核参数三个数值,以取得最优预测模型。最后将各个子序列预测值叠加,得到边坡位移的最终预测值。结果表明：和KELM、BSA-KELM、EEMD-BSA-KELM模型相比,基于VMD的BSA-KELM预测精度更高,为边坡位移的预测提供一种有效的方法。     

基于改进SOA-VMD的磁声发射信号去噪算法

磁声发射（MAE）是铁磁性材料磁化过程中产生的声发射信号，在构件应力检测和微观损伤检测中有着广泛的应用。针对MAE信号非稳态、复杂性、衰减性等特点，提出海鸥算法结合变分模态分解（SOA-VMD）的去噪方法，为克服海鸥算法求解过程中易陷入局部最优解问题，利用柯西变异算子产生随机迭代过程，使改进算法即柯西变异海欧算法（CVSOA）跳出早熟收敛。采用以幅值谱熵为适应度函数，优化VMD算法中分解模态个数K和二次惩戒因子α两个参数，将含噪声的MAE信号进行VMD分解重构。经仿真信号和实际检测信号分析表明，改进后的CVSOA-VMD算法全局寻优能力和去噪性能优于传统的SOA-VMD算法，降噪后的MAE信号特征值对于不同应力下均方根、偏斜度特征值的重复性更好，可靠性更高。     

A globally convergent BFGS method for pseudo-monotone variational inequality problems

In this paper, we propose a globally convergent BFGS method to solve Variational Inequality Problems (VIPs). In fact, a globalization technique on the basis of the hyperplane projection method is applied to the BFGS method. The technique, which is independent of any merit function, is applicable for pseudo-monotone problems. The proposed method applies the BFGS direction and tries to reduce the distance of iterates to the solution set. This property, called Fejer monotonicity of iterates with respect to the solution set, is the basis of the convergence analysis. The method applied to pseudo-monotone VIP is globally convergent in the sense that subproblems always have unique solutions, and the sequence of iterates converges to a solution to the problem without any regularity assumption. Finally, some numerical simulations are included to evaluate the efficiency of the proposed algorithm.     

Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

Single-Crystalline TiO2(B) Nanobelts with Unusual Large Exposed {100} Facets and Enhanced Li-Storage Capacity

The {100} facet of single-crystalline TiO₂(B) is an ideal platform for inserting Li ions, but it is hard to be obtained due to its high surface energy. Here, the single-crystalline TiO₂(B) nanobelts from H₂Ti₃O₇ with nearly 70% {100} facets exposed are synthesized, which significantly enhances Li-storage capacity. The first-principle calculations demonstrate an ab in-plane 2D diffusion through the exposed {100} facets. As a consequence, the nanobelts can significantly accommodate Li ions in LiTiO₂ formula with specific capacity up to 335 mAh g⁻¹, which is in good agreement with the electrochemical characterizations. Coating with conductive and protective poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate), the cut-off discharge voltage is as low as 0.5 V, leading to a capacity of 160.7 mAh g⁻¹ after 1500 cycles with a retention rate of 66% at 1C. This work provides a practical strategy to increase the Li-ion capacity and cycle stability by tailoring the crystal orientation and nanostructures.     

A Lattice Approach to Image Segmentation

After a formal definition of segmentation as the largest partition of the space according to a criterion σ and a function f, the notion of a morphological connection is reminded. It is used as an input to a central theorem of the paper (Theorem 8), that identifies segmentation with the connections that are based on connective criteria. Just as connections, the segmentations can then be regrouped by suprema and infima. The generality of the theorem makes it valid for functions from any space to any other one. Two propositions make precise the AND and OR combinations of connective criteria. The soundness of the approach is demonstrated by listing a series of segmentation techniques. One considers first the cases when the segmentation under study does not involve initial seeds. Various modes of regularity are discussed, which all derive from Lipschitz functions. A second category of examples involves the presence of seeds around which the partition of the space is organized. An overall proposition shows that these examples are a matter for the central theorem. Watershed and jump connection based segmentations illustrate this type of situation. The third and last category of examples deals with cases when the segmentation occurs in an indirect space, such as an histogram, and is then projected back on the actual space under study. The relationships between filtering and segmentation are then investigated. A theoretical chapter introduces and studies the two notions of a pulse opening and of a connected operator. The conditions under which a family of pulse openings can yield a connected filter are clarified. The ability of segmentations to generate pyramids, or hierarchies, is analyzed. A distinction is made between weak hierarchies where the partitions increase when going up in the pyramid, and the strong hierarchies where the various levels are structured as semi-groups, and particularly as granulometric semi-groups. The last section is based on one example, and goes back over the controversy about “lattice” versus “functional” optimization. The problem is now tackled via a case of colour segmentation, where the saturation serves as a cursor between luminance and hue. The emphasis is put on the difficulty of grouping the various necessary optimizations into a single one.     

一类Schrdinger方程组解的爆破

本文研究一类Schrodinger方程组解的爆破行为,在Y.Tsutsumi等(1998)文的基础上对非线性项作了修改,并用变分的方法得到了解在有限时间内爆破的一个充分条件。     

"通信原理"课程教学改革探索

针对我院省重点专业“电子信息工程”的必修主干专业基础课程。“通信原理”教学中存在的不利于培养和提高学生分析问题、解决问题的能力的因素，从课程的教学内容、教学手段等方面论述了课程改革的基本构想，并对课程的实践环节——设计性实验的改革进行了探讨。     

壳体的有限元线法分析(Ⅰ)——基本理论

本文从退化壳理论[6]出发构造了任意曲面壳体的四边形有限元线法[1][2]单元。该单元满足 连续，为协调单元。对于所构造的单元，本文从最小势能原理出发推导出用该单元作壳体静力计算的控制微分方程和边界条件，得到一致的线法方程体系。全文共分两篇，此为上篇，主要介绍基本理论，数值算例将在下篇中给出。