单晶铜纳米线的形变行为对温度和速率的依赖关系

本文采用分子动力学模拟的方法,分别考察了应变速率为0.02%·ps-1,0.2%·ps-1和2%·ps-1,温度为100,300和600 K下的[100]单晶铜纳米线的单轴拉伸形变行为。通过纳米线在形变过程中的原子排布,机械性质,径向分布函数和能量曲线分析,可得出纳米线的低速,中速,快速拉伸形变分别对应于原子的平衡态,准平衡态和非平衡态运动;纳米线的低温,常温,高温拉伸形变分别对应于原子的结晶态,局域无序和非晶态的运动。     

不同孪晶界密度银纳米线拉伸形变行为的分子动力学模拟

采用分子动力学方法模拟了不同孪晶界密度银纳米线的拉伸形变行为,分析了孪晶界密度对多晶银纳米线屈服强度、弹性模量和塑性变形机理的影响.在弹性形变区域,孪晶界的存在对杨氏模量变化的作用不明显.在塑性形变阶段,首先从表面边缘开始产生位错成核,然后延伸并受阻于孪晶界.在进一步拉伸载荷作用下,孪晶界将作为位错源产生新的位错.模拟结果表明,银纳米线的强度与孪晶界和晶粒的尺寸有关.孪晶界密度较小(即晶粒的长径比大于1)时,此纳米线的屈服应力比单晶纳米线还要小,只有当孪晶界密度较大时(即晶粒的长径比小于1),孪晶界使得纳米线得到强化.综合分析了孪晶界和晶粒尺寸对银纳米线的影响,为构建高强度金属纳米线打下基础.最后讨论了温度和拉伸速度对孪晶纳米线屈服应力所产生的影响,随着温度的升高,孪晶纳米线与单晶纳米线的屈服应力差先升高后趋于稳定;当拉伸速度逐渐增大,孪晶纳米线与单晶纳米线的屈服应力差先稳定后增大.     

高压下Pca21相TiO2直接相变的第一性原理研究

利用第一性原理的GGA+U方法对TiO2的金红石相(P42/mnm)、铌铁矿相(Pbcn)和Pca21相(Pca21)进行了计算.首先,优化了这几个相的晶体结构及相关参数,分析了焓曲线图,发现在减压至8.4 GPa时,Pca21相直接相变为铌铁矿相.其次,通过拟合分析了三阶Birch-Murnaghan状态方程得到Pca21相的体弹模量B0与类萤石结构实验值(202 GPa)非常符合.最后,通过讨论Pca21相的相变压强和体弹模量,进一步证明Pca21相结构更符合类萤石实验结果.     

缺电子联吡啶环蕃与富电子苯醚链的结合能

采用分子动力学方法模拟了缺电子联吡啶环蕃(CPQT)和不同富电子苯醚链分子形成的准轮烷在乙腈溶液环境下的结构和相互作用. 分别利用AM1和密度泛函理论(DFT)的B3LYP/6-31+g方法优化了环蕃分子的结构, 并将获得的电荷导入分子动力学软件中. 通过计算发现, CPQT和不同富电子苯醚链分子的结合能大小排序为BHEEB·CPQT>BHEB·CPQT>1/4DMB·CPQT. 随着温度的升高, 富电子苯醚链在环蕃中运动加剧, 准轮烷稳定性下降, 计算结果与实验结果一致.     

一种两粒子任意态的概率传送方案

提出一种采用两组一般三粒子W态作为信道的传送两粒子任意态的方案.在此方案中,在发送者作Bell基测量后,接受者需要采用幺正变换和冯·诺依曼测量来实现传送方案.接受者可以选择在不同的粒子上恢复未知态,选择适当的幺正变换可使传态成功概率相等.     

A new representation and probabilistic teleportation of an arbitrary and unknown N-particle state

A new representation of an arbitrary and unknown N-particle state is presented at first. As an application, a scheme for teleporting an arbitrary and unknown N-particle state is proposed when N pairs of two-particle non- maximally entangled states are utilized as quantum channels. After Alice （sender） makes Bell-state measurement on her particles, Bob （recipient） introduces an auxiliary particle and carries out appropriate unitary transformation on his particle and the auxiliary particle depending on classical information from Alice. Then, von Neumann measurement that confirms whether the teleportation succeeds or not is performed by Bob on the auxiliary particle. In order to complete the teleportation, another N-1 times operations need to be performed which are similar to the above ones. It can be successfully realized with a certain probability which is determined by the product of the smaller coefficients of non-maximally entangled pairs. All possible unitary transformations are given in detail.     

Unknown State Transmission Using GHZ States via Collective Noise Channel

Two protocols for transmitting an unknown single-photon state and an unknown non-maximally entangled EPR state are presented by using the quantum channel of three-phonton GHZ （Greenberger-Horne-Zeilinger） state, which can be realized with unitary success probability when collective noise is taken into account. The protocols can also be generalized to transmit multi-photon state or to realize quantum communication in collective noise channel.     

Multi—mode q—oscillator algebras with q^2（k＋1）=1 and related thermo field dynamics

A type of multi-mode q-oscillator algebra with q^2(k+1)=1 is set up and the associated q_k-thermo field dynamics is constructed for all k=1,2,…,∞ in a unified form. It is demonstrated that these q_k-thermo field dynamics can all be nicely fitted into the algebraic formulation of statistical mechanics (axiomatized form for statistical physics). This means that we obtain infinitely many realizations of the algebraic scheme, which extend the consideration of Ojima [1981 Ann. Phys. 137 1] and contain the usual thermo field dynamics for the fermionic (k=1) and bosonic (k=∞) systems as special cases. As simple applications, the q_k-statistical average of some operators are given.     

η—ξ时空的戴面转动与虚时,地热场理论间的直接变换

将η－ξ时空理论与适当的复时间变换有机结合不仅与构造了所谓η－ξ复时变换,它给出η－ξ时空中的戴面转动,从而诱导出虚时、实时热场理论间的直接变换,这从背景时空的角度揭示了虚时、实时热场理论的内在联系。     

高压下铌铁矿相TiO2直接相变的第一性原理研究

利用第一性原理的GGA+U方法对TiO2的金红石相、铌铁矿相、萤石相、黄铁矿相和四方P42/nmc相进行了计算。首先,优化了这几个相的晶体结构及相关参数,分析了焓曲线图,发现了在50.1GPa压强下,铌铁矿相突然直接转变成一个新的四方P42/nmc相。其次,通过GGA+U和HSE06两种方法计算讨论了四方P42/nmc相的能带结构,并拟合分析了三阶B-M状态方程和XRD图谱。最后,通过分析相变压强范围、体弹模量和XRD图谱,本文认为四方P42/nmc相与立方萤石相是共存的,能很好符合2004年立方TiO2的实验结果。