First-Principles Calculation of Static Equation of State and Elastic Constants for GaSe

The all-electron full potential augmented plane-wave plus local orbital （APW_Io） method with the local-density approximation （LDA） is used to calculate the static equation of state （EOS） and elastic constants of crystalline GaSe. After the full relaxation of atomic positions, the calculated band structure at ambient pressure is consistent with the experimental data to the extent expected to give the known limits of LDA one-electron energies. The equilibrium lattice parameters found here exhibit the usual LDA-induced contraction. However, constrained with the experimental cell volume, the interlayer separation exhibits an expansion due to the LDA underestimate of the weak interlayer bonding. The calculated values of elastic constants are in good agreement with acoustic measurements. The pressure derivatives of the lattice constants derived from the theoretical elastic constants are in very good agreement with x-ray spectra measurements. Two analytical EOSs have been determined at pressures up to 4.5 GPa. The pressure evolution of the structure indicates that the layer thickness decreases slightly under pressure.     

Bursting and spiking due to additional direct and stochastic currents in neuron models

Neurons at rest can exhibit diverse firing activities patterns in response to various external deterministic and random stimuli, especially additional currents. In this paper, neuronal firing patterns from bursting to spiking, induced by additional direct and stochastic currents, are explored in rest states corresponding to two values of the parameter $V_{\rm K}$ in the Chay neuron system. Three cases are considered by numerical simulation and fast/slow dynamic analysis, in which only the direct current or the stochastic current exists, or the direct and stochastic currents coexist. Meanwhile, several important bursting patterns in neuronal experiments, such as the period-1 ``circle/homoclinic" bursting and the integer multiple ``fold/homoclinic" bursting with one spike per burst, as well as the transition from integer multiple bursting to period-1 ``circle/homoclinic" bursting and that from stochastic ``Hopf/homoclinic" bursting to ``Hopf/homoclinic" bursting, are investigated in detail.     

对一个力学碰撞问题的讨论

对普通物理力学中有关碰撞的一个问题,从恢复系数e的取值角度出发,进行了详细求解和讨论,得到了更完整的结果.     

弹性载机对外挂物动力学响应的影响

在外挂物投放过程中, 载机对外挂物具有气动干扰效应, 产生附加气动力.对于弹性机翼, 在外挂物分离投放时, 相当于给机翼一个初始扰动, 机翼将发生弹性振动, 该振动也会对外挂物带来气动干扰效应.通过耦合求解非定常N-S方程刚体六自由度方程和基于模态法的结构动力学方程, 对考虑弹性变形的载机外挂物分离投放过程进行模拟, 研究了弹性机翼对外挂物的气动干扰效应.研究结果表明:在外挂物分离初期, 弹性机翼的干扰对外挂物气动力响应产生显著影响, 机翼的主要结构模态频率决定了外挂物气动力的变化频率, 并且由载机机翼动弹性变形引起的干扰气动力能占到外挂物总气动力的一半左右.      

C,igahertz longitudinal acoustic phonons originating from ultrafast ligand field transitions in hematite thin films

The creation and propagation of longitudinal acoustic phonons （LAPs） in high quality hematite thin films （α-Fe203） epitaxially grown on different substrates （BaTiO3, SrTiO3, and LaAlO3） are investigated using the femtosecond pump- probe technique. Transient reflection measurements （AR/R） indicate the photo-excited electron dynamics, and the initial decay less than 1 ps and the slow decay of -500 ps are attributed to the electron-LO phonon coupling and electron-hole nonradiative recombination, respectively. LAPs in α-Fe2O3 film can be created by ultrafast excitation of the ligand field state, such as the ligand field transitions under 800-nm excitation as well as the ligand to metal charge-transfer with 400- nm excitation. The strain modulations of the sound velocity and the out-of-plane elastic properties are demonstrated in α-Fe2O3 film on different substrates.     

耗散粒子动力学GPU并行计算研究

研究了耗散粒子动力学基于计算统一设备架构的图形处理器(GPU)并行计算的实施.对其中涉及的算法映射模型、Cell-List法数组的并行化更新、随机数生成、存储器访问优化、负载平衡等进行了详细的讨论.进一步模拟了Poiseuille流动和突扩突缩流动,从而验证了GPU计算结果的正确性.计算结果表明,相对于基于中央处理器的串行计算,在耗散粒子动力学中实施GPU并行计算可以获得约20倍的加速比.     

Equation of State and Elastic Constants of Compressed fcc Cu

First-principles calculations of equation of state and single-crystal elastic constants of copper are carried out up to twofold compression. The Helmholtz free energies are calculated using the quasi-harmonic phonon approach based on density-functional theory within both the local density approximation and the generalized gradient approximation （GGA）. We find that the results calculated within GGA agree better with the experimental measurements in overall. The equation of state and the zero-pressure single-crystal elastic constants are close to the experimental values.     

应变对层状锰系锂离子电池正极材料输出电压的影响

利用第一性原理方法系统研究了不同应 变模式对LiMnO₂和Li₂MnO₃输出电压的影响, 建立了输出电压与弹性常数及应变之间的关系. 发现所有应变对输出电压都是降低的, 且应变效应是各向异性的. 大部分的单轴应变5%时对输出电压的降低都小于0.1 V. 由于层状的电极材料层间的键合作用较弱, 且受脱锂后形成的锂空位影响较大, 当从锂层脱出锂时, 垂直于层方向的应变对输出电压影响较大; 而对Li₂MnO₃系统从过渡金属层中脱锂时, 平行于层的应变对输出电压影响更大. Li₂MnO₃骨架支撑的层状固溶体系中, 应变使高电压充电阶段的电压维持在截断电压之下, 并打开过渡金属层中锂的迁移通道, 产生较为持久的充电而可能获得较大的充电容量.     

用声波速度确定骨组织弹性参数

本文用超声方法确定密质骨的弹性特征,其基本原理是基于弹性波理论中的Christoffel方程。本文应用液浸、声波穿透技术,对牛胫骨样品中一些特殊入射方向的声波速度进行了测试,利用固体中沿任意方向的弹性波传播速度与材料的弹性系数间的关系,通过计算机编程反演出具有六方晶体对称结构的密质骨组织的5个独立弹性常数。结果与相关文献中其它方法所得结果一致。     

Ψ′→KSKL的首次观测及其物理应用

利用北京谱仪采集的 1400万Ψ′数据,对粲偶素衰变到赝标介子对KSKL进行了寻找,首次观测到信号并测量了其衰变分支比,并首次确定Ψ′衰变中强振幅和电磁振幅之间的相角接近±90°.结合从北京谱仪采集的J/Ψ数据中测得的J/Ψ→KSKL的分支比,确定了Ψ′→KSKL相对于微扰量子色动力学“12%”规则的反常增强,对粲偶素的衰变机制研究提出了新的挑战.