Static and dynamic properties of KCN<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Cl<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript>

An extended three-body force shell model (ETSM) has been applied to investigate the static and dynamic properties of KCN _x Cl_1−x for the compositionx = 0.56 and 1.0 at 300 K. The phonon dispersion curves computed by us are compared with the single crystal neutron diffraction data. The unusual features of these curves are the upward curvature seen in some of the acoustic branches. This is a result ofK-dependent softening of the phonon due to translation-rotation coupling. The transverse acoustic branch is more soft near the zone centre.     

Phonon dispersion curves and densities of lithium-intercalated iron phosphorus trisulfide

Summary The lattice dynamics of Li-intercalated FePS₃ has been studied by means of a force constant model generated by a set of short-range two-body potentials. The intercalated phases have been investigated for the three stoichiometric compositions: Li_0.5FePS₃, LiFePS₃, Li_1.5FePS₃, with the aim of analysing the evolution of the host lattice normal modes as a function of the concentration, and of finding the dispersion of the new phonon branches induced by lithium. The above special values of lithium concentration have been chosen because the size of the unit cell keeps the same as in the host material. The force constants are fitted to the infrared data and the phonon dispersion curves and the phonon energy densities have been calculated. A spectroscopic method for monitoring lithium migration in the host material is proposed.     

MgO声子散射曲线和热力学特性的第一原理研究

利用从头算场论结合局域密度近似和Troullier-Martins赝势,计算了MgO的声子散射曲线和热力学特性.计算结果和所有的有效实验值进行了比较,发现理论计算结果和实验结果吻合的很好.     

Phonon dispersion curves of transition metals using modified general tensor force model

The general tensor force model has been modified by incorporating separately the electron-ion interactions. The model satisfies the translational symmetry requirements of the lattice and is used to obtain the phonon dispersion curves of chromium, molybdenum and tungsten. The agreement between the theoretical and experimental frequencies is very good.     

Phonon properties of rare earth ytterbium pnictides

We report for the first time the complete phonon dispersion curves for the ytterbium pnictide compounds (YbN, YbP and YbAs) using a breathing shell model to establish their predominant ionic nature. The calculated results also show that this group of rare earth compounds does not show any elastic and phonon anomalies which are the characteristic features of other rare earth compounds. We emphasize the need for further Raman and neutron scattering measurements.     

Phonon dispersion curves of GaAsAlAs superlattices

The phonon properties of (GaAs)_m(AlAs)_n superlattices are studied with an eleven-parameter rigid-ion model. Short-range interactions up to the second neighbours are included, and the long-range Coulomb interaction is calculated exactly. Modes propagating both normal (k_// = 0) oblique (k_// ≡ 0) to the interfaces are studied. Anisotropy of zone center optical phonons is examined. The theoretical results are compared with the existing experimental data with favorable agreement.     

Phonon dispersion curves of VI B group metals

The phonon dispersion curves of chromium, molybdenum and tungsten have been computed along the principal symmetry directions using an angular force model with volume forces. The results obtained are in very good agreement with the experimental observations.The author is grateful to Dr. V. Ramamurthy of I.I.T. Delhi for many valuable and stimulating discussions.     

Phonon dispersion curves of V B group of metals

The phonon frequencies of vanadium, niobium and tantalum along the principal symmetry directions are computed using an angular force model. The calculated dispersion curves are in very good agreement with the experimental results.The author is grateful to Dr. V. Ramamurthy and Dr. S. B. Rajendraprasad of IIT Delhi for many valuable and stimulating discussions.     

单壁碳纳米扶手椅、锯齿管声子色散关系的计算

引用石墨经验力常数计算碳纳米管声子色散关系时，必须处理由二维平面卷曲形成三维实体纳米管所引入的问题. 报道对一系列扶手椅和锯齿单壁碳纳米管计及卷曲效应的声子色散关系的计算结果. 基于实际的数值计算结果，以及对单壁碳纳米扶手椅、锯齿管结构的对称性分析，讨论了Brillouin区中心Γ点晶格振动模的分类. 关键词： 碳纳米管 声子色散关系     

Phonon dispersion curves of a BC3 honeycomb epitaxial sheet

The entire phonon-dispersion curves along the Gamma-M direction of a BC3 honeycomb sheet have been determined both experimentally and theoretically for the first time. Most of the observed curves agreed with the theoretical ones calculated on the basis of ab initio theory. From the stretching force constants of the nearest-neighbor C-C and B-C bonds, together with that of the B-B bond, we clarified the characteristic feature of the C-C and B-C bonds. From the experimental and theoretical results, we discussed the possibility of high T(c).     

Phonon coupling of non-bridging oxygen hole center with the silica environment: Temperature dependence of the 1.9 eV emission spectra

We report an experimental study on the shape of the 1.9 eV emission associated with non-bridging oxygen hole centers in silica and its temperature dependence, from 4 up to 300 K, under visible and ultraviolet excitation. Our analysis points out that these defects are coupled with their environment by phonons whose contribution can be described by the single mode of mean frequency between 300–400 cm⁻¹ and Huang–Rhys factor of 3. On increasing the temperature, the luminescence intensity undergoes a thermal quenching caused by non-radiative processes, its deviation from a pure Arrhenius law can be accounted for by an uniform distribution of activation energy, from 0.002 to 0.05 eV. Meanwhile the emission band gets narrower, this contrasts with the broadening with temperature observed in other silica defects and suggests that the vibrational levels associated with the excited state are not thermally populated according to Boltzmann's law.     

Phonon dispersion relations of crystalline solids based on LAMMPS package

The phonon dispersion relations of crystalline solids play an important role in determining the mechanical and thermal properties of materials. The phonon dispersion relation, as well as the vibrational density of states, is also often used as an indicator of variation of lattice thermal conductivity with the external stress, defects, etc. In this study, a simple and fast tool is proposed to acquire the phonon dispersion relation of crystalline solids based on the LAMMPS package. The theoretical details for the calculation of the phonon dispersion relation are derived mathematically and the computational flow chart is present. The tool is first used to calculate the phonon dispersion relation of graphene with two atoms in the unit cell. Then, the phonon dispersions corresponding to several potentials or force fields, which are commonly used in the LAMMPS package to modeling the graphene, are obtained to compare with that from the DFT calculation. They are further extended to evaluate the accuracy of the used potentials before the molecular dynamics simulation. The tool is also used to calculate the phonon dispersion relation of superlattice structures that contains more than one hundred of atoms in the unit cell, which predicts the phonon band gaps along the cross-plane direction. Since the phonon dispersion relation plays an important role in the physical properties of condensed matter, the proposed tool for the calculation of the phonon dispersion relation is of great significance for predicting and explaining the mechanical and thermal properties of crystalline solids.     

Phonon dispersion relations and soft modes of 4 carbon nanotubes

The phonon dispersion relations of three kinds of 4 carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to the smearing width used in the calculations, and eventually become negative at low electronic temperature. Moreover, two kinds of soft modes are identified for the (5,0) tube which are quite different from those reported previously. Our results suggest that the (5,0) tube remains metallic at very low temperature, instead of the metallic-semiconducting transition claimed before.     

Structural transitions of NaAlH4 under high pressure by first-principles calculations

First-principles calculations have been performed on NaAlH₄ using the generalized gradient approximation pseudopotential method. The predicted β-NaAlH₄ (α-LiAlH₄-type) structure is energetically more favorable than α-NaAlH₄ for pressures over 15.9 GPa, which is apparently correlated with the experimental transition pressure 14 GPa. This transition is identified as first-order in nature with volume contractions of 1.8%. There is no pressure-induced softening behavior from our calculated phonon dispersion curves near the phase transition pressure. Based on the Mulliken population analysis, the β-NaAlH₄ structure is expected to be the most promising candidate for hydrogen storage.     

Phonon spectra of clean and Ni-terminated diamond (111) surfaces: An ab-initio study

The phonon densities of states (ph-DOSs) of clean and Ni-terminated C(111) surfaces with 1 × 1 and 2 × 1 surface structures were investigated using ab-initio density functional perturbation theory. The ph-DOSs showed vibrational spectra associated with the surface structures of C(111) and Ni/C(111). Further analyses of various surface phonon modes were performed to identify vibrational features involving the surface atoms of C(111) and Ni/C(111). These features provide important information for experimentally verifying the formation of a diamond bulk-like structure at Ni/C(111), as suggested in a previous study.     

压缩平稳重调脉冲的色散渐减光纤的设计

文章根据平稳重调脉冲(SRP)在梳状光纤(CPF)结构中的压缩原理,对色散渐减光纤(DDF)的色散特性进行设计,结果发现该色散渐减光纤的色散特性呈线性递减.对于平稳重调脉冲其压缩比与功率比等于光纤始末两端二阶色散系数的比值.当色散渐减光纤的斜率足够小时,无啁啾基阶孤子可以近似为平稳重调脉冲,当色散渐减光纤的色散斜率较大时,无啁啾基阶孤子不能近似为平稳重调脉冲.当基阶孤子带有与光纤色散斜率成正比的线性啁啾时,脉冲的压缩比与功率比更接近于光纤始末两端二阶色散系数的比值.说明带有线性啁啾的基阶孤子比不带啁啾的基阶孤子更接近于平稳重调脉冲. 关键词： 平稳重调脉冲(SRP) 梳状光纤(CPF) 色散渐减光纤(DDF) 色散递减表达式     

衍射光栅的第二类角色散及其特性分析

在由矢量衍射理论得到的锥面衍射情形下的广义光栅方程基础上，给出了对应于衍射极角的衍射光栅第一类角色散公式和对应于衍射方位角的衍射光栅第二类角色散公式，并通过理论和数值分析导出了第二类角色散发生突变的条件及相应的数学表达式. 关键词： 衍射光栅 锥面衍射 第一类角色散 第二类角色散     

Small-angle neutron scattering study on the stability of oxide nanoparticles in long-term thermally aged 9Cr-oxide dispersion strengthened steel

A 9Cr-oxide dispersion strengthened (ODS) steel was thermally aged at 873 K for up to 5000 h. The size distribution and chemical composition of the dispersed oxide nanoparticles were analyzed by small-angle neutron scattering under a magnetic field. Combined with transmission electron microscopy, Vickers micro-hardness tests and electron backscattered diffraction measurements, all the results showed that the thermal treatment had little or no effect on the size distributions and volume fractions of the oxide nanoparticles in the ferromagnetic matrix, which suggested excellent thermal stability of the 9Cr-ODS steel.     

仿岩浆岩玻璃相介观团粒结构类声子限制效应的拉曼光谱研究

应用微晶声子色散理论、量子化学从头计算与拉曼光谱(LWRS、RS)分析技术相结合的方法, 系统地探测了仿超基性岩(MU)、仿基性岩(MB)、仿中性岩(MI)和仿酸性岩(MA)等4个系列玻璃相的介观团粒结构参数及其类声子限制效应, 建立了各自的类声子色散曲线,进而获得了随着体系介观团粒尺度的增加,其低频端声学声子(横模与纵模)振动波数红移、中频及高频端的光学声子(横模与纵模)振动波数紫移、光学声子(横模)之拉曼谱峰的半高宽减小和其介观团粒尺度的变化范围增大等结论。这些结论不但丰富了低维非晶硅酸盐玻璃相及其熔体的类声子色散理论,而且开拓了拉曼光谱研究岩浆岩介观结构的新领域,为探索岩浆的结晶、演化和成矿规律提供重要理论依据及信息。