Spin and orbital magnetic moments and spin anisotropy energies of light rare earth atoms embedded in graphene: A first-principles study

The geometries, electronic structures, spin magnetic moments (SMMs), orbital magnetic moments (OMMs) and spin anisotropy energies (SAEs) of light rare earth atoms (La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) embedded in graphene were studied by using first-principles calculations based on Density Functional Theory (DFT). The spin-orbital coupling effect was taken into account and GGA+U method was adopted to describe the strongly localized and correlated 4f electrons. There is a significant deformation of the graphene plane after doping and optimization. The deformation of Gd doped graphene is the largest, while Eu the smallest. The results show that the valence is +3 for La, Ce, Pr, Nd, Pm, Sm and Gd, and +2 for Eu. Except Eu and Gd, there are obvious OMMs. When the spin is in the Z direction, the OMMs are −0.941 μ_B, −1.663 μ_B, −3.239 μ_B, −3.276 μ_B and −3.337 μ_B for Ce, Pr, Nd, Pm and Sm, respectively, and point the opposite direction of SMMs. All the doped systems except Gd show considerable SAEs. For Ce, Pr, Nd, Pm, Sm, and Eu, the SAEs are −0.928 meV, 20.941 meV, −8.848 meV, 7.855 meV, 75.070 meV and 0.810 meV, respectively. When the spin orientation is different, different orbital angular moments lead to apparent charge density difference of the 4f atoms, which can also explain the origin of SAEs.     

Fractional-dimensional approach for excitons in GaAsfilms on AlxGa1-xAs substrates

Binding energies of excitons in GaAs films on Al_xGa_1-xAs substrates are studied theoretically with the fractional-dimensional approach. In this approach, the real anisotropic “exciton+film” semiconductor system is mapped into an effective fractional-dimensional isotropic space. For different aluminum concentrations and substrate thicknesses, the exciton binding energies are obtained as a function of the film thickness. The numerical results show that, for different aluminum concentrations and substrate thicknesses, the exciton binding energies in GaAs films on Al_xGa_1-xAs substrates all exhibit their maxima with increasing film thickness. It is also shown that the binding energies of heavy-hole and light-hole excitons both have their maxima with increasing film thickness.     

MoO_3/Si界面区钼掺杂非晶氧化硅层形成的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法,通过模拟MoO_3/Si界面反应,研究了MoO_x薄膜沉积中原子、分子的吸附、扩散和成核过程,从原子尺度阐明了缓冲层钼掺杂非晶氧化硅(a-SiO_x(Mo))物质的形成和机理.结果表明,在1500 K温度下, MoO_3/Si界面区由Mo, O, Si三种原子混合,可形成新的稳定的物相.热蒸发沉积初始时, MoO_3中的两个O原子和Si成键更加稳定,同时伴随着电子从Si到O的转移,钝化了硅表面的悬挂键. MoO_3中氧空位的形成能小于SiO_2中氧空位的形成能,使得O原子容易从MoO_3中迁移至Si衬底一侧,从而形成氧化硅层;替位缺陷中, Si替位MoO_3中的Mo的形成能远远大于Mo替位SiO_2中的Si的形成能,使得Mo容易掺杂进入氧化硅中.因此,在晶硅(100)面上沉积MoO_3薄膜时, MoO_3中的O原子先与Si成键,形成氧化硅层,随后部分Mo原子替位氧化硅中的Si原子,最终形成含有钼掺杂的非晶氧化硅层.     

Elliptic flow of transported and produced protons in Au+Au collisions with the UrQMD model

Within the framework of the UrQMD model, by tracing the number of initial quarks in protons, we study the elliptic flow of protons with 3, 2, 1, 0 initial quarks and anti-protons in Au+Au collisions at SNN~(1/2)= 7.7, 11.5, 39,200 GeV. The difference of elliptic flow between protons with 2, 1, 0 initial quarks and anti-protons is smaller than 0,or consistent with 0, respectively. The difference of elliptic flow between transported protons(with 3 initial quarks)and anti-protons is larger than 0 at 7.7, 11.5 and 39 GeV. This is in good agreement with the STAR results at 7.7 and 11.5 GeV, but overestimates the STAR results at 39 GeV. The yield of transported protons with 3 initial quarks is smaller than of protons with 2 and 1 initial quarks, and v_2 of all protons is much smaller than the STAR results. The observation of the v_2 difference of elliptic flow between transported protons and anti-protons in the UrQMD model partly explains the difference between protons and anti-protons observed in the Beam Energy Scan program at the Relativistic Heavy Ion Collider(RHIC).     

DNS and LES of spark ignition with an automotive coil

The cycle to cycle combustion variability which is observed in spark-ignition engines is often caused by fluctuations of the early flame development. LES can be exploited for a better understanding and mastering of their origins. For that purpose appropriate models taking into account energy deposition, mixture ignition and transition to propagation are necessary requirements. This paper presents first DNS and LES of spark ignition with a real automotive coil and simplified pin-pin electrodes. The electrical circuit characteristics are provided by ISSIM while the energy deposition is modelled by Lagrangian particles. The ignition model is first evaluated in terms of initial spark radius on a pin-pin ignition experiment in pure air performed at CORIA and EM2C laboratories, showing that it pilots the radius of the torus formed by the initial shock wave. DNS of a quiescent lean propane/air mixture are then performed with this ignition system and a two-step mechanism. The impact of the modelled transferred energy during glow phase as well as the initial arc radius on the minimum ignition energy (MIE) are examined and compared to experimental values. Replacing the two-step chemistry by an analytically reduced mechanism leads to similar MIE but shows a different ignition kernel shape. Finally, LES of turbulent ignition using a Lagrangian arc model show a realistic prediction of the arc shape and its important role on the energy transfer location and thus on the flame kernel shape.     

超高碰撞能23.84 kJ/mol下反应F+D2→DF+D的交叉分子束研究

本文搭建了一套新的实验设备,首次将氢原子里德堡态标记的飞行时间谱技术与激光爆破束源技术相结合,进行超高碰撞能下化学反应的动力学研究. 初步进行了F+D₂→DF+D在超高碰撞能23.84 kJ/mol下的实验研究. 在研究中应用了两种类型束源：一类是通过激光爆破过程产生的高能F原子束源,另一类是通过液氮冷却脉冲阀而产生的D₂束源. 实验中探测了反应产物振动态分辨的微分散射截面. 结果显示,大部分反应产物DF主要呈现侧向和后向散射分布,而产物DF(v''=4)则主要分布在前向. 对前向散射产物DF(v''=4)的动力学来源进行了讨论.     

Ba原子与溴代烷烃反应产物转动取向的动力学研究

本文应用准三体模型及扩展的LEPS势能面 (PES)、准经典轨线和CPOAM模型计算了Ba+RBr(R=CH3,C2H5,C3J7,C4H9,n-C5H11)→BaBr+R反应体系产物 BaBr的转动取向,结果表明产物BaBr的转动取向随碰撞能的增加越趋强烈,随烷基的增大而减弱.     

双原子分子非谐振转波函数和能级

从双原子分子简谐势近似波函数出发,运用微扰理论计算出了双原子分子在非谐振转相互作用下的一级、二级近似能级和一级近似波函数.     

Domain decomposition preconditioners for multiscale problems in linear elasticity

We analyze two‐level overlapping Schwarz domain decomposition methods for vector‐valued piecewise linear finite element discretizations of the PDE system of linear elasticity. The focus of our study lies in the application to compressible, particle‐reinforced composites in 3D with large jumps in their material coefficients. We present coefficient‐explicit bounds for the condition number of the two‐level additive Schwarz preconditioned linear system. Thereby, we do not require that the coefficients are resolved by the coarse mesh. The bounds show a dependence of the condition number on the energy of the coarse basis functions, the coarse mesh, and the overlap parameters, as well as the coefficient variation. Similar estimates have been developed for scalar elliptic PDEs by Graham et al. 1 The coarse spaces to which they apply here are assumed to contain the rigid body modes and can be considered as generalizations of the space of piecewise linear vector‐valued functions on a coarse triangulation. The developed estimates provide a concept for the construction of coarse spaces, which can lead to preconditioners that are robust with respect to high contrasts in Young's modulus and the Poisson ratio of the underlying composite. To confirm the sharpness of the theoretical findings, we present numerical results in 3D using vector‐valued linear, multiscale finite element and energy‐minimizing coarse spaces. The theory is not restricted to the isotropic (Lamé) case, extends to the full‐tensor case, and allows applications to multiphase materials with anisotropic constituents in two and three spatial dimensions. However, the bounds will depend on the ratio of largest to smallest eigenvalue of the elasticity tensor.     

Li2基态结合能的MACQM计算

本文采用改进的排列通道量子力学方法(MACQM),对Li2基态势能曲线进行了计算,结果表明:在核间距R=5.05a0处,能量有极小值-14.88937a.u,由此得到Li2基态结合能为0.0333a.u,所得结果与实验值符合得很好.