Properties of RhP predicted by first-principles

Using density functional theory combined with a global crystal structure search with the particle swarm optimization method, we propose three stable three-dimensional (3D) metallic RhP structures, namely, the Cmcm (RhP-I), P6/mmm (RhP-II), and P6₃mc (RhP-III) phases. All these structures are found to be dynamically stable through vibrational normal mode calculations, indicating that they could be successfully synthesized in experiments. We show that the RhP-I phase has a relatively high thermodynamic stability and high mechanical strength in comparison with the others. The RhP-II and RhP-III phases have porous structures which could accommodate small atoms or molecules. However their thermodynamics are poor, especially the RhP-III phase. The RhP-II structure is stable at 500 K, but the RhP-III fails to survive even at the freezing point of water. Importantly, all these materials have one dimensional conducting channels corresponding to ultrahigh Fermi velocities. Moreover, the porous hexagonal RhP-II and III structures exhibit excellent ability to trap lithium, hydrogen, oxygen, and boron atoms. The RhP-II structure could be especially useful for directly dissociating the hydrogen molecule into two atoms without an energy barrier. In the present study, we identify three new metallic structures to the family of RhP structures, and anticipate their potential for technological applications.     

理想弹塑性固体Riemann问题的解结构与初值条件

针对理想弹塑性固体材料的一维Riemann问题,在不考虑真空的情况下,讨论其所有可能存在的解结构,给出每一种解结构下对应的初值条件且证明该系列初值条件的完备性,即任意给定的物理量初值均有且只有一种解结构与之对应.基于该理论,在设计精确或近似理想弹塑性Riemann问题求解器时,可以依据初值条件对任意物理量初值直接判断其对应的解结构,从而提高求解器的精度和效率.数值试验验证了该系列初值条件的正确性和有效性.     

Two-dimensional magneto-thermoelastic interactions in a micropolar functionally graded solid

Abstract

The present work is concerned with the 2D deformation in a nonhomogeneous, isotropic, micropolar, magneto-thermoelastic medium in the context of Lord-Shulman theory as a result of an inclined load. The inclined load is supposed to be a linear combination of normal load and tangential load. Material properties are assumed to be graded in x-direction. Normal mode technique is proposed to obtain the analytical expressions for the temperature field, displacement components, and stresses. These are also calculated numerically and depicted graphically to observe the variations of the considered physical variables.

Communicated by Seonho Cho.     

First-principles prediction of crystal structure and physical properties of ScB3

The crystal structure of ScB₃ is seeked by combining the developed particle swarm optimisation algorithm for crystal structure prediction with first-principles calculations. A new monoclinic phase with the C2/m symmetry is predicted successfully, which is energetically more superior to the early reported R-3m-, P2₁/m-, P6₃/mmc-, P-6m2-, Pnma-, and Pm-3m-type structures in the pressure range from 0 to 100?GPa. The obtained elastic constants and phonon dispersion curve reveal that the C2/m-ScB₃ is mechanically and dynamically stable. The predicted large bulk module, high shear modulus, small Poisson’s ratio as well as the considerable hardness indicate that the C2/m-ScB₃ has outstanding mechanical property. Meanwhile, the dependences of the bulk modulus and Young’s modulus of ScB₃ on the crystal orientation are investigated theoretically. Through applying the strain–stress method, the ideal tensile and shear strengths along different crystal directions are also estimated, and the obtained results confirm that the shear mode dominates the failure mode in the C2/m-ScB₃ structure and it is intrinsically a hard material. The electronic structure calculation and chemical bonding analysis illustrate that the strong covalent B-B and Sc-B bonds are responsible for its structural stability and high hardness.     

Interplay of local resonances and Bragg band gaps in acoustic waveguides with periodic detuned resonators

This letter is concerned with acoustic wave propagation and transmission in acoustic waveguides with periodically grafted detuned Helmholtz resonators. The interplay of local resonances and Bragg band gaps in such periodic systems is examined. It is shown that, when the resonant frequencies of the resonators are tuned close to a Bragg band gap, the behavior of the Bragg band gap can be affected dramatically. Particularly, by introducing appropriately tuned resonators, the bandwidth of a Bragg band gap can be reduced to zero, leading to a very narrow pass band with great wave attenuation performance near both band edges. The band formation mechanisms of such periodic waveguides are further examined, providing explicit formulae to locate the band edge frequencies of all the band gaps, as well as the conditions to achieve very narrow pass bands in such periodic waveguides.     

面内双轴应力作用下单层黑磷能带性质研究

通过第一性原理对平面内双轴应力作用下的单层黑磷能带结构进行了计算.双轴拉伸应力作用下单层黑磷始终保持直接带隙性质,双轴压缩应力作用下的单层黑磷则发生了直接带隙转变为间接带隙的现象,当双轴压缩应力增加到7%时单层黑磷带隙闭合.     

Influence of solvent on solution processed Cu2ZnSnS4 nanocrystals and annealing induced changes in the optical,structural properties of CZTS film

The well-known quaternary Cu₂ZnSnS₄ (CZTS) chalcogenide thin films are playing an important role in modern technology. The CZTS nanocrystal were successfully prepared by solution method using water, ethylene glycol and ethylenediamine as different solvent. The pure phase material was used for thin film coating by thermal evaporation method. The prepared CZTS thin films were characterized by XRD, Raman spectroscopy, FESEM, XPS and FT-IR spectroscopy. The XRD and Raman spectroscopy analysis revealed the formation of polycrystalline CZTS thin film with tetragonal crystal structure after annealing at 450 ^°C. The oxidation state of the annealed film was studied by XPS. A direct band gap about 1.36 eV was estimated for the film from FT-IR studies, which is nearly close to the optimum value of band gap energy of CZTS materials for best solar cell efficiency. The CZTS annealed thin films are more suitable for using as a p-type absorber layer in a low-cost solar cell.     

New measurements and reanalysis of 14N elastic scattering on 10B target

The angular distributions of elastic scattering of ¹⁴N ions on ¹⁰B targets have been measured at incident beam energies of 21.0 and 24.5 MeV. Angular distributions at higher energies 38–94.0 MeV (previously measured) were also included in the analysis. All data were analyzed within the framework of the optical model and the distorted waves Born approximation method. The observed rise in cross sections at large angles was interpreted as a possible contribution of the α-cluster exchange mechanism. Spectroscopic amplitudes SA₂ and SA₄ for the configuration ¹⁴N→ ¹⁰B +α were extracted. Their average values are 0.58±0.10 and 0.81±0.12 for SA₂ and SA₄, respectively, suggesting that the exchange mechanism is a major component of the elastic scattering for this system. The energy dependence of the depths for the real and imaginary potentials was found.     

CEV模型和B-P混合驱动模型下亚式期权Monte Carlo模拟

对亚式期权在CEV模型和B-P混合驱动模型限制下进行Monte Carlo模拟定价,建立风险中性测度,模拟出不同弹性因子值下资产价格路径.为了得出优于标准的Monte Carlo模拟,应用方差缩减技术来提高期权定价的精度.最后对亚式期权定价模型进行数值案例分析,得出弹性因子取值、时间步长、模拟次数与期权价值变化的关系.