Ti原子与氮掺杂金刚石(001) 界面结合强度的第一性原理研究

摘 要：金属钛原子在金刚石表面的结合强度直接影响金刚石真空介电窗口的使用性能和寿命. 本文通过基于密度泛函理论的第一性原理方法研究了Ti原子与不同氮掺杂位置的金刚石（001）界面的结合能、电荷分布和稳态几何结构. 结果表明：Ti原子与N原子取代掺杂在第二层C原子处金刚石表面的结合能比未掺杂和掺杂在第三层的结合能都高,达到-7.293 eV,使得金刚石表面形成的界面结构更加稳定,结合强度更好;通过电荷分布分析,N原子掺杂在第二层金刚石表面的Ti原子上的电荷转移最明显,对金刚石表面碳原子吸附最强,也具有更好的结合强度. 与未掺杂金刚石表面形成的Ti-C键键长相比,N掺杂在第二层和第三层C原子处金刚石表面形成的Ti-C键键长比前者分别长0.051 Å和0.042 Å,略有增加.     

Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation

Employing first-principles density functional theory (DFT), the structures and electronic and mechanical properties of Al(111)/ZrB₂(0001) heterojunctions are investigated. It is found that both B-terminated ZrB₂(0001) and Zr-terminated ZrB₂(0001) can form heterojunction interfaces with Al(111) surface. The heterojunction with B-terminated ZrB₂(0001) is demonstrated to be most stable by comparing the surface adhesion energies of six different heterojunction models. In the stable configurations, the Al atom is found projecting to the hexagonal hollow site of neighbouring boron layer for the B-terminated ZrB₂(001), and locating at the top site of the boron atoms for Zr-terminated ZrB₂(001) interface. The mechanisms of interface interaction are investigated by density of states, charge density difference and band structure calculations. It is found that covalent bonds between surface Al atoms and B atoms are formed in the B-terminated heterojunction, whereas the Al atoms and Zr atoms are stabilised by interface metallic bonds for the Zr-terminated case. Mechanical properties of Al/ZrB₂ heterojunctions are also predicted in the current work. The values of moduli of Al/ZrB₂ heterojunctions are determined to be between those of single crystal Al and ZrB₂, which exhibit the transition of mechanical strength between two bulk phases. DFT calculations with the current models provide the mechanical properties for each heterojunction and the corresponding contributions by each type of interface in the composite materials. This work paves the way for industrial applications of Al(111)/ZrB₂(0001) heterojunctions.     

交直交型机车的高频谐波混沌分析

针对典型的交直交型动车组CRH2车型,推导出其在正弦脉宽调制下的参数方程,并建立一套新的非线性参数模型.通过混沌原理分析了高次谐波的分形情况,并针对典型的牵引变电站,进行了计算和仿真,依托实际录波的数据验证,证实高频谐波能够导致系统谐振,为混沌分析方法拓展了新的应用.     

欠掺杂高温超导体中的涡旋电荷结构相变

利用平均场t-t′-U-V-V_c模型,通过自洽求解Bogoliubov-de Gennes方程,研究了高温超导体中涡旋结构的相变.发现增大原位排斥势U,自旋密度波、电荷密度波以及d波序参量由棋盘结构转变为条纹结构.模型哈密顿量中引入合适强度的长程库仑势后,欠掺杂高温超导体样品中也可以出现二维或者棋盘结构,结果与文献报道的扫描隧道显微镜实验结果一致. 关键词： 高温超导 涡旋结构 长程库仑势     

Nano TiO2 film electrode for electrocatalytic reduction of furfural in ionic liquids

Nanoporous TiO₂ having enhanced surface area was synthesized by sol–gel method. An “environmental friendly” method for production of furfuryl alcohol was presented by electrocatalytic reduction of furfural to furfuryl alcohol in ionic liquid medium at the surface of nanoporous TiO₂ film electrode. The heterogeneous catalytic redox behaviour of a nanoporous TiO₂ film electrode surface was investigated by cyclic voltammetry (CV). It was found that the catalytic reduction of furfural by Ti(IV)/Ti(III) redox system on the nanoporous TiO₂ film surface. The electrode reaction mechanism is called catalytic (EC′) mechanism, current density can reach 38 mA/cm² and yielding an overall conversion efficiency of 61.7%.     

Fast filtering algorithm based on vibration systems and neural information exchange and its application to micro motion robot

This paper develops a fast filtering algorithm based on vibration systems theory and neural information exchange approach. The characters, including the derivation process and parameter analysis, are discussed and the feasibility and the effectiveness are testified by the filtering performance compared with various filtering methods, such as the fast wavelet transform algorithm, the particle filtering method and our previously developed single degree of freedom vibration system filtering algorithm, according to simulation and practical approaches. Meanwhile, the comparisons indicate that a significant advantage of the proposed fast filtering algorithm is its extremely fast filtering speed with good filtering performance. Further, the developed fast filtering algorithm is applied to the navigation and positioning system of the micro motion robot, which is a high real-time requirement for the signals preprocessing. Then, the preprocessing data is used to estimate the heading angle error and the attitude angle error of the micro motion robot. The estimation experiments illustrate the high practicality of the proposed fast filtering algorithm.     

Testing the nonlocality of entangled states by a new Bell-like inequality

We test a new four-qubit entangled state by the former Bell-like inequalities and find that it violates these inequalities, but not maximally. According to this entangled state, we build a new Bell-like inequality, which is violated by this new state maximally. We also determine the nonlocality of some other four-qubit states by the new inequality. It is found that the new inequality acts as a strong entanglement witness for the new state. This can be used to test new entangled states experimentally.     

Some Properties of the Quotient Singular Value Decomposition

A new derivation is given for the Quotient Singular value Decomposition (QSVD) of matrix pair $(A,B)$ having the same number of columns. Certain properties of the quotient singular values are proved. The relation between the QSVD and the SVD is analyzed in some detail.     

分离富勒烯的新型高效液相色谱固定相

从分子结构与分子间作用力的关系出发,以富电子性化合物甲苯、α－二甲苯、α－甲基萘修饰的聚苯乙烯－二乙烯苯（ＰＳ－ＤＶＢ）树脂作为固定相分离Ｃ６０、Ｃ７０混合物,获得很好的结果,其中以α－甲基萘修饰ＰＳ－ＤＶＢ和为固定相分离效果最理想。