Effect of twin boundary on nanoimprint process of bicrystal Al thin film studied by molecular dynamics simulation

The effects of a twin boundary(TB) on the mechanical properties of two types of bicrystal Al thin films during the nanoimprint process are investigated by using molecular dynamics simulations.The results indicate that for the TB direction parallel to the imprinting direction,the yield stress reaches the maximum for the initial dislocation nucleation when the mould directly imprints to the TB,and the yield stress first decreases with the increase of the marker interval and then increases.However,for the TB direction perpendicular to the imprinting direction,the effect of the TB location to the imprinting forces is very small,and the yield stress is greater than that with the TB direction parallel to the imprinting direction.The results also demonstrate that the direction of the slip dislocations and the deformation of the thin film caused by spring-back are different due to various positions and directions of the TB.     

层厚度和应变率对铜-金复合纳米线力学性能影响的模拟研究

采用分子动力学模拟方法, 研究了层厚度和应变率对铜-金多层复合纳米线在均匀拉伸载荷下力学性能的影响, 并分析了铜-金位错成核机理. 研究结果表明, 随着铜-金层厚度的增加, 复合材料的屈服强度也随之增大; 高应变率时复合材料的力学性能比低应变率时要强, 低应变率的塑性形变主要是位错运动和孪晶形变, 而高应变率主要以单原子运动为主, 表现出了非晶化. 该研究对制备高性能的多层复合材料提供了一定的理论依据.     

弱碱性离子交换树脂在柠檬酸提炼中的应用

本文选用多种弱碱性阴离子交换树脂，去除柠檬酸酸解液中、Ｃｌ－等阴离子，比较其交换容量、柠檬酸的回收率、再生性能、机械强度等。实验表明：Ｄ３１５弱碱性树脂的效果明显优于其它几种树脂。     

激光冷却OH分子的理论研究

采用高精度的多参考组态相互作用方法计算OH分子基态和第一激发态的势能曲线.为获得更精确的计算结果,在计算过程中考虑Davidson修正、标量相对论效应、核价相关效应和自旋轨道耦合效应.基于计算的Λ-S和?态的势能曲线,对一维径向薛定谔方程进行数值求解,得到各个电子态的光谱数据,与已报道的实验值和理论值相符合.获得OH分子的永久偶极矩、跃迁偶极矩、振动能级、Franck-Condon因子及辐射寿命,结果表明,A~2Σ~+→X~2Π跃迁具有高度对角化的Franck-Condon因子(0.9053)和短的辐射寿命(5.8363×10~(-7)s),符合激光冷却分子的条件.制定了激光冷却OH分子的具体方案,计算得到激光冷却跃迁A~2Σ~+→X~2Π所需的三束激光波长,主光束波长为307.1532 nm,两束重抽运激光波长为344.9163和349.7659 nm.计算结果为超冷OH分子的实验制备提供重要的理论依据.     

Laser cooling of CH molecule: Insights from ab initio study

The feasibility of laser cooling a CH molecule is investigated theoretically by employing the ab initio method. The potential energy curves for the five ∧-S states and eight Ω states of CH are determined by the multi-reference configuration interaction with the Davidson corrections(MRCI+Q) level of theory. The results agree well with the available experimental data and other theoretical values. Also, the permanent dipole moments and transition dipole moments of the CH molecule are calculated at the multi-reference configuration interaction(MRCI) level. We find highly diagonally distributed FranckCondon factors(f_(00) = 0.9950 and 0.9998) and branching ratios(R_(00) = 0.983 and 0.993) for the A~2△→ X2Π and C~2∑~+→X~2Π transitions. Moreover, the values of suitable radiative lifetime τ of the A2 A and C~2∑~+ states are evaluated to be9.64×10~(-7) s and 2.02×10~(-7) s, respectively, for rapid laser cooling. A scheme for laser cooling the CH molecule is designed. In the proposed cooling scheme, three wavelengths for A~2△→X~2Π and C~2∑~+→X~2Π transitions are used, and the main pump lasers are λ_(00)=430.86 nm and 313.45 nm, respectively. The feasibility of laser cooling the CH molecules is demonstrated for each of these schemes, and this study offers a theoretical basis for experimental research into preparation of cold CH molecules.     

三体纯态的纠缠度与量子控制隐形传送的理论分析

对三体纯态,V.Coffman等提出了分布纠缠的概念及纠缠的度量"tangle".本文由变换算符出发,以三粒子作为量子通道对一个任意的粒子态实现控制隐形传送为例,给出纠缠度与量子控制隐形传态之间满足的关系.     

N粒子量子态的隐形传送的理论分析

在量子态的隐形传送中,如果要对一个任意N粒子态实现隐形传送,发送者Alice 和接受者Bob 之间须建立一个非局域的2N个纠缠粒子作为量子通道,发送者对需传送的N粒子量子态与属于自己的纠缠对中的粒子分别进行N次Bell基测量,则将有2~(2N)个塌陷态,即有2~(2N)个变换算符,本文推导出变换算符的计算公式,并给出这2~(2N)个变换算符之间的关系,从而使接受者对自己拥有的粒子进行相应的变换大为简便,进一步由变换算符性质分析量子隐形传送的必要条件及成功几率.     

拉伸载荷作用下共面表面裂纹间应力强度因子影响系数的有限元分析

采用参数化有限元方法,结合节点力法和循环迭代算法,对一有限厚矩形板表面有两个相邻共面半椭圆表面裂纹在拉伸载荷作用下进行了求解,得到了两裂纹在不同形状和相隔距离时的应力强度因子的影响系数,计算结果对含三维广布裂纹结构的剩余强度和疲劳寿命有参考意义.     

空位缺陷对单层硅烯薄膜力学性能的影响

采用基于分子动力学理论的Forcite模拟软件包对含不同浓度的单、双空位缺陷硅烯薄膜的超晶胞体系进行优化,并对其力学性能进行了计算和分析.结果表明:随着空位缺陷浓度的增加,硅烯薄膜的拉梅常数、泊松比、体弹模量和剪切模量呈线性递减趋势,而由于空位缺陷附近键长的缩减导致硅烯薄膜"硬化"与空位缺陷浓度的增加导致硅烯晶格中硅原子密度降低,两种体制的竞争使得硅烯杨氏模量表现出先升高在降低的趋势.     

Vibronic spectra of aluminium monochloride relevant to circumstellar molecule

The A^1Π→ X^1Σ^+ transition system of aluminium monochloride is determined by using ab initio quantum chemistry.Based on the multi-reference configuration interaction method in conjugate to the Davidson correction(MRCI + Q), the potential energy curves(PECs) of the three electronic states are obtained. Transition dipole moments(TDMs) and the vibrational energy levels are studied by employing the aug-cc-pwCV5Z-DK basis set with 4220-active space. The rovibrational constants are first determined from the analytic potential by solving the rovibrational Schr ¨odinger equation, and then the spectroscopic constants are determined by fitting the vibrational levels, and these values are well consistent with the experimental data. The effect of spin–orbit coupling(SOC) on the spectra and vibrational properties are evaluated.The results show that the SOC effect has almost no influence on the spectroscopic constants of AlCl molecules. For the A^1Π→ X^1Σ^+transition, the highly diagonalized Frank–Condon factor(FCF) is f(00)=0.9988. Additionally, Einstein coefficients and radiative lifetimes are studied, where the vibrational bands include ν'= 0–19→ν'=0–9. The ro-vibrational intensity is calculated at a temperature of 296 K, which can have certain astrophysical applications. At present, there is no report on the calculation of Al Cl ro-vibrational intensity, so we hope that our results will be useful in analyzing the interstellar Al Cl based on the absorption from A^1Π→ X^1Σ^+.