Thermodynamic and critical properties of an antiferromagnetically stacked triangular Ising antiferromagnet in a field

We study a stacked triangular lattice Ising model with both intra- and inter-plane antiferromagnetic interactions in a field, by Monte Carlo simulation. We find only one phase transition from a paramagnetic to a partially disordered phase, which is of second order and 3D XY universality class. At low temperatures we identify two highly degenerate phases: at smaller (larger) fields the system shows long-range ordering in the stacking direction (within planes) but not in the planes (stacking direction). Nevertheless, crossovers to these phases do not have a character of conventional phase transitions but rather linear-chain-like excitations.     

Spin-1/2 Ising model on a AFM/FM two-layer Bethe lattice in a staggered magnetic field

A bilayer spin-1/2 Ising model consisting of two superposed Bethe lattices with antiferromagnetic/ferromagnetic interactions is studied by the use of exact recursion relations in a pairwise approach in the presence of an external staggered magnetic field. Besides the ground state phase diagrams calculated in different possible planes of the model parameters space, the thermal variations of the order-parameters and the free energy are investigated to obtain the temperature-dependent phase diagrams of the model for different values of the coordination numbers q. Our calculations reveal that depending on the strength of the model parameters, the model exhibits a variety of interesting phase transitions and therefore phase diagrams.     

考虑Soret和Dufour效应的方腔内双扩散自然对流格子Boltzmann模拟

采用格子Boltzmann方法,考虑Soret和Dufour效应,对内置高浓度发热圆的方腔内部双扩散自然对流现象进行数值模拟.高浓度发热圆位于方腔中心,四周壁面均为低温低浓度.在该模型中,用三个独立的LBGK方程分别模拟速度场、温度场和浓度场,并通过Boussinesq近似将它们耦合起来.分析Soret数和Dufour数对方腔内部双扩散自然对流的影响,得到流线图、等温线图、等浓度线图、发热圆表面平均Nusselt数和平均Sherwood数.结果表明：Soret和Dufour效应对方腔内双扩散自然对流影响明显,不能忽略.     

Simulations of X‐ray diffraction of shock‐compressed single‐crystal tantalum with synchrotron undulator sources

Polychromatic synchrotron undulator X‐ray sources are useful for ultrafast single‐crystal diffraction under shock compression. Here, simulations of X‐ray diffraction of shock‐compressed single‐crystal tantalum with realistic undulator sources are reported, based on large‐scale molecular dynamics simulations. Purely elastic deformation, elastic–plastic two‐wave structure, and severe plastic deformation under different impact velocities are explored, as well as an edge release case. Transmission‐mode diffraction simulations consider crystallographic orientation, loading direction, incident beam direction, X‐ray spectrum bandwidth and realistic detector size. Diffraction patterns and reciprocal space nodes are obtained from atomic configurations for different loading (elastic and plastic) and detection conditions, and interpretation of the diffraction patterns is discussed.     

Unusually Large Lattice Mismatch‐Induced Optical Behaviors of Au@Cu–Cu2O Core–Shell Nanocrystals with Noncentrally Located Cores

To extend the optical property characterization of metal–Cu₂O polyhedra, 50 nm Au@Cu cubic cores are used to fabricate Au@Cu–Cu₂O core–shell cubes, octahedra, and rhombic dodecahedra with tunable sizes. Despite the unusually large lattice mismatch of 15.1% between Cu and Cu₂O, fine adjustment in the volumes of reagents introduced allows the formation of these heterostructures. To relieve the lattice strain, the metal cores are essentially never found to locate at the particle center, and slight lattice spacing shifts are recorded. Although efforts are made to reduce the heterostructure sizes, the Cu₂O shells are generally too thick to reveal surface plasmon resonance (SPR) absorption band from the metal cores. Only the Au@Cu–Cu₂O cubes with many cores located near the particle corners show observable SPR band red‐shift, but UV–vis spectra of all particle shapes are still dominated by Cu₂O absorption and light scattering bands. Au@Cu–Cu₂O cubes consistently show the most red‐shifted absorption bands than those of octahedra resulting from the optical facet effects.     

通道中行人-机动车相互作用机理的建模和模拟

本文研究了通道中行人与车辆同向或反向运动时的人车相互作用.车辆运动的描述采用细化的确定性元胞自动机模型,而行人流则采用考虑背景场的格子气模型.车辆及其影响区被视为一种可移动的障碍物,形成动态变化的背景场,可以更好地反映人车之间的相互作用.通过数值模拟得到典型参数下的行人流基本图以及平均车速随行人密度的变化曲线.人车反向时行人流基本图中存在两个临界密度,其间的行人流量-密度曲线呈线性分布,曲线斜率k主要依赖于车辆宽度和行人预判时间,而平均车速近似为k,即反向车辆形成的移动瓶颈和行人拥堵向上游传播的速度是一致的.文中进一步考察了行人预判时间、车辆宽度及限速对人车混合交通流的影响.人车同向时,这三个参数的影响都不明显.人车反向时,当车辆宽度较小,即使在很高密度下,车辆仍可以前行,而更大的行人预判时间也有助于车辆的运动.     

Temperature dependence of heat conduction coefficient in nanotube/nanowire networks

Studies on heat conduction are so far mainly focused on regular systems such as the one-dimensional(1D) and twodimensional(2D) lattices where atoms are regularly connected and temperatures of atoms are homogeneously distributed.However, realistic systems such as the nanotube/nanowire networks are not regular but heterogeneously structured, and their heat conduction remains largely unknown. We present a model of quasi-physical networks to study heat conduction in such physical networks and focus on how the network structure influences the heat conduction coefficient κ. In this model,we for the first time consider each link as a 1D chain of atoms instead of a spring in the previous studies. We find that κ is different from link to link in the network, in contrast to the same constant in a regular 1D or 2D lattice. Moreover, for each specific link, we present a formula to show how κ depends on both its link length and the temperatures on its two ends.These findings show that the heat conduction in physical networks is not a straightforward extension of 1D and 2D lattices but seriously influenced by the network structure.     

Lattice stability and the effect of Co and Re on the ideal strength of Ni:First-principles study of uniaxial tensile deformation

Using first-principles density functional calculations, lattice stability of γ-Ni under [001], [110], and [111] uniaxial tensions and the effect of alloying elements Co and Re on the uniaxial tensile behavior of γ-Ni were studied in this paper.With elastic constants and phonon spectra calculations, we examined the mechanical stability and phonon stability of Ni during the uniaxial tensions along the three characteristic directions. The results show that the mechanical stability and phonon stability of a lattice occurs before the maximum stress–strain point under the [001] and [111] tension, respectively.The effects of Co and Re on the ideal tensile strength of γ-Ni show a significant directivity: Co and Re have little effect on the stresses in [001] and [111] directions, but increases the ideal strength of the system in the weakest uniaxial tensile direction. Moreover, the strengthening effect of Re is significantly better than that of Co. By further analyzing electronic structure, it is found that the effect of alloying elements on the uniaxial tensile behavior of γ-Ni comes from their interactions with host atoms.     

基于格子Boltzmann方法的挤出胀大的数值模拟

将单相格子Boltzmann方法(lattice Boltzmann method, LBM)引入到粘弹流体的瞬态挤出胀大的数值模拟中,建立了基于双分布函数的自由面粘弹性流动格子Boltzmann模型．分析得到的流道中流动速度分布和构型张量结果与理论解十分吻合．对粘弹流体瞬态挤出胀大过程进行了模拟,并分析了运动粘度比和剪切速率对挤出胀大率的影响,得到的胀大率结果与理论分析和其它模拟结果基本一致．表明给出的LBM可以捕捉挤出胀大的瞬态效应．     

Parallel computation of turbulent flows using moment base lattice Boltzmann method

This paper describes parallel computing approach for simulating turbulent flows using a moment base lattice Boltzmann method. The distribution functions of the lattice Boltzmann method are expressed by corresponding moments. Choosing proper relaxation times for higher order moments, a minimum numerical dissipation is implicitly added to stabilise the method at high Reynolds numbers. Validation of the method is made by computing free decaying periodic turbulent flows and fully developed turbulent channel flows on a GPU platform. Though the present method requires additional work to calculate the higher order moments, it is shown that additional computational cost is negligible in the GPU computing. The numerical results stably obtained for the turbulent flows are in good agreement with those of a pseudo-spectral method and corresponding DNS database.