Antiferromagnetic-vortex dynamics driven by spin-polarized current in small thin disks

We investigate vortex configuration confined in antiferromagnetic thin disks. By virtue of sublattice mismatch at the disk borders, we propose a model that takes such a magnetostatic-like cost into account. The model predicts that onion-like configuration interpolates between curly and divergent vortex. Concerning its dynamics, it is shown that the vortex acquires oscillatory dynamics with well-defined amplitude and frequency that may be controlled on demand by an alternating spin-polarized current. These findings may be useful for the emerging field of antiferromagnetic topological spintronics, once vortex dynamics may be controlled by purely electronic means.     

A study on the phase transformation behaviour of Cu-20wt.Sn alloy produced using powder metallurgy method: Experimental and molecular dynamics modelling

In this study, Cu-20wt.Sn alloy was produced by powder metallurgy (PM) method by using high purity element powders. The phases in the microstructure of the produced alloy were determined by XRD study. The phase transformation behaviour of the alloy was investigated by DSC and modelling method. Moreover, the Cu-20wt.Sn alloy system was modelled with molecular dynamics (MD) simulation based on modified Embedded Atom Method (MEAM). The radial distribution function (RDF) was calculated to determine the structural properties of system during the phase transformations. The experimental results showed that the transformation ($\alpha +\delta$) → ($\alpha +\gamma$) occur at temperature above 500°C. The simulation results showed that the phase transformation $\alpha +\delta \to \alpha +\gamma$ occurs at 550°C temperature. Our simulation results are in reasonable agreement with the experimental data.     

Computational study of the formation of aluminum-graphene nanocrystallites

The molecular dynamics method is used to study the formation of the Al/graphene nanocomposite in the structural grains of different size under the action of internal stresses. The behavior of graphene sheets inside an individual structural grain as well as in the process of two Al grains containing graphene are joined is investigated. The motion of graphene films, starting from the middle of the aluminum matrix, ends with their location at the crystallite boundaries. Graphene moves in the Al matrix along closely packed planes. In this case, graphene sheets acquire curvature. An intergrowth of graphene sheets is also observed. A contact between two Al-C nanocrystallites through a graphene interlayer is created. The self-diffusion coefficients of atoms and the partial potential energies increased with decreasing nanocrystallite size. The angular distribution of the nearest geometric neighbors and the distribution of distances to the nearest neighbors are determined using the construction of Voronoi polyhedra.     

三维格子Boltzmann方法研究上升双气泡的运动特性

应用格子Boltzmann三维模型，对双气泡在静水中的运动进行数值研究.采用八点差分和十八点差分格式分别求解一阶▽φ和二阶▽²φ可以有效避免气液密度比过大造成的数值不稳定问题.结果表明：当两个相同直径的气泡在上升时，位置靠上的气泡形状变化像单气泡上升一样，而位置靠下的气泡会受到前一个气泡尾迹的影响，并有很明显的形状变化.当两个气泡直径不同时，不管初始位置如何，大气泡总会对小气泡造成强烈的影响.     

昆明物理研究所分子束外延碲镉汞薄膜技术进展

碲镉汞(MCT)自从问世以来一直是高端红外(IR)探测器领域的首选材料,分子束外延碲镉汞技术具有低成本异质外延、材料能带精准调控、原位成结等优势,是第三代红外焦平面陈列(FPA)器件研制的重要手段。本文报道了昆明物理研究所分子束外延(MBE)MCT薄膜技术进展,包括材料结构、晶体质量、表面缺陷、材料均匀性、掺杂浓度等参数优化控制的研究结果。异质衬底、碲锌镉衬底上MCT薄膜尺寸分别为4英寸(10.16 cm)及2.5 cm×2.5 cm,材料EPD值分别在1×10⁶ cm^-2附近及(3~30)×10⁴ cm^-2范围,表面宏观缺陷密度分别在30 cm^-2附近及100~300 cm^-2范围,薄膜质量与国内外先进水平相当。采用分子束外延MCT薄膜实现了2 048×2 048中波红外(MWIR)、2 048×2 048短波甚高分辨率红外(SWIR)焦平面、640×512中短双色红外(S-MWIR)、320×256中中双色红外(M-MWIR)FPA探测器的研制和验证。     

Excited State Dynamics of Isolated 6- and 8-Hydroxyquinoline Molecules

The photoinduced dynamics of isolated n-hydroxyquinoline (nHQ) molecules (n=6,8) was investigated in femtosecond pump-probe experiments. A qualitative difference was found between 8HQ and 6HQ. After an initial rapid decay corresponding to the departure of the initial wavepacket out of the Franck-Condon region of the excitation, the 8HQ probe signal decays to zero in 0.37 ps whereas a much longer time constant of 10.4 ps is observed in 6HQ. This interrogates on the role played by the intramolecular H-bond N HO which is at play the 8HQ molecule. Ab-initio were performed at the MCSCF/aug-cc-pVDZ level on the 8HQ molecule to help the discussion. A complex energy landscape was found, which includes a conical intersection.     

Molecular insight for the role of key residues of calreticulin in its binding activities: A computational study

Calreticulin (CRT) is localized to and has functions in multiple cellular compartments, including the cell surface, the endoplasmic reticulum, and the extracellular matrix. Mutagenesis studies have identified several residues on a concave β-sheet surface of CRT critical for CRT binding to carbohydrate and other proteins/peptides. How the mutations of these key residues in CRT affect the conformation and dynamics of CRT, further influencing CRT binding to carbohydrates and other proteins to signal the important biological activities remain unknown. In this study, we investigated the effect of three key point mutations (C105A, C137A and W319A) on CRT conformation and dynamics via atomistic molecular dynamics simulations. Results show that these three key residues mutations induced the changes of CRT local backbone flexibility and secondary structure of CRT N-domain, which could further affect CRT’s binding activity. C137A mutation led to dramatic decrease of the overall size of CRT due to the P-domain fold back to the globular domain and formed new inter-domain contacts, which can cause blockage of CRT’s binding with other large substrates. Furthermore, for CRT concave β-strand surface patch containing lectin binding site, CRT C105A, C137A and W319A point mutation resulted in the changes in solvent accessible surface area, key residues’ side chain atom positions and dynamical correlated motions between residues. All these changes could directly affect CRT binding behavior. Results of this study provide molecular and structural insights into understanding the role of key residues of CRT in its binding behavior.     

HL-2M偏滤器结构动力学分析

 用有限元软件分析了动载荷作用下的偏滤器结构动力学响应。通过对动力学和静力学计算结果的对比，确定载荷的动态放大因子。计算结果表明，所设计的偏滤器结构在瞬态电磁力载荷作用下能满足设计准则的要求。     

Investigation on thermal conductivity of graphene/Si heterostructure with different defect ratios and sizes

The thermal conductivity (TC) of graphene/Si heterostructures with different defect ratios and sizes was investigated using the molecular dynamics method. As the defect ratio of heterostructure increased, the TC decreased first sharply and then slowly under a high temperature stage. The TC of heterostructure also showed a significant size effect. This phenomenon was explained by phonon dispersion and flip competition. The phonon density of states for the graphene heterostructure with different defect ratios and sizes was obtained to understand the thermal transport mechanism. Analysis showed that with the increase in the defect ratio and when the flexural modes of the heterostructure became weak, the longitudinal and transverse modes gradually dominated the phonon transport. This phenomenon can be explained that the Si atom vibration was harder in the vertical plane than that of graphene. The vibration mode hindered the heat carrier of graphene and affected heat transport to the heterostructure.     

Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy

Molecular dynamics simulations are performed to study mechanical characteristics and homogeneous plastic inception of CoCrCuFeNi high-entropy alloy at various temperatures under uniaxial tension. It is found that the elastic modulus and ultimate tensile strength increase with temperature decreasing. A notable softening effect is observed at the elastic deformation stage caused by the decrease of the interatomic force gradient. Extrinsic stacking faults and deformation twins are extensively observed, which are formed via intrinsic stacking faults overlap.