应用于碱卤化物固体的通用状态方程

提出一种能精确考虑固体结合能的通用状态方程,并且在高压和膨胀区域都具有正确的行为,不会出现物理上不正确的振荡现象.将新方程与文献中的典型方程应用于15种碱金属卤化物和一种碱土金属氧化物,结果表明新方程在给出正确结合能数据的同时,能够很好地拟合实验压缩数据.由Vinet方程和Morse方程定出的参数随数据范围变化很明显,新方程定出的参数随数据范围变化不明显.新方程的通用性优于Vinet方程和Morse方程. 关键词： 固体 通用状态方程 结合能 碱金属卤化物     

基于手征SU(3)夸克集团模型的YN相互作用和轻超核研究

采用基于手征SU(3)夸克集团模型的YN相互作用位,计算了轻Λ超核5ΛHe,4ΛHe和4ΛH的能谱.结果显示,近似的等效定域ΛN相互作用位不能给出正确的超核结合能,而非定域ΛN位能给出超核5ΛHe结合能的合理范围以及超核4ΛHe和4ΛH能级的正确顺序.这表明YN相互作用的非定域性起着重要的作用.计算中采用了2套模型参数,计算结果正好给出实验值的上下限.这表明超核的实验数据可以提供更多的信息来进一步约束YN相互作用,以弥补YN散射实验数据的不足.利用超核实验数据来优化选择YN相互作用参数是有可能做得到的.     

结合能的新势函数对高压稠密惰性元素压缩特性的影响

基于量子理论和原子团簇理论,运用多体展开方法和第一性原理的从头算方法,提出了一种计算稠密惰性元素(氦、氖、氩和氪)原子结合能的新势函数,运用新公式研究了结合能对高压稠密惰性元素高压压缩特性的影响。此公式引入了一个物理参量β(其值为0.5),使得势函数的表达形式更加简单、准确。对比结果表明,结合能的新势函数能够准确地描述多体相互作用对结合能的贡献,且平均相对误差在5%以内。结合能的新势函数对压缩特性的影响在当前实验压强范围内(氦60 GPa、氖238 GPa、氩114 GPa、氪128 GPa)做出了令人满意的描述,且与实验值及理论计算结果基本完全吻合,平均相对误差在3%以内。最后,以固氩的压强数据为例,验证了势函数的准确性。该势函数不仅适用于更宽密度和更高压强范围,而且对所有惰性元素原子各种状态的结合能、高压压缩特性、定容比热容、熔化曲线和弹性模量的研究具有重要的指导意义。     

用冲击压缩数据计算物质结合能的一个简便解析方法

 在材料性质满足：（1）可用波恩-迈耶势描述其结合能；（2）自由电子对热能的贡献可忽略不计；以及（3）冲击波速度关系式可用直线关系描述的条件下，本文导出了一个用冲击绝热线数据直接计算该材料结合能和格临爱森物态方程的简便解析公式。给出了用本文方法计算Be，Al，Cu，Ta，U等十七种金属的冷能和冷压方程的结果。将本文结果与徐锡申等和Zharkov等的数值计算结果相比较，发现在冲击压缩测量的实验误差范围内，大多数金属的符合程度是比较好的，但Be，Ni和Pb三种金属除外。本文中对上述偏差的可能原因也做了讨论。     

金属结合能、线膨胀系数及德拜温度的解析研究与计算

采用两体势模型研究了7类晶系共53种金属的结合能、线膨胀系数及德拜温度,并给出了三者之间普适性的关联方程及解析计算式.理论计算出的线膨胀系数及德拜温度与实验值比较其平均相对误差分别为2.9%和1.66%,相对均方根误差分别为3.75%和2.19%.金属结合能、线膨胀系数及德拜温度三者关联方程中,存在适合于不同晶系结构的共同的关联因子,该因子的均值为1.046,相对均方根误差为2.17%.     

元素晶体结合能：应用线性化缀加平面波法的全面研究

应用自洽和全电子的线性化缀加平面波方法,在密度泛函近似和间隙区完整势函数近似下,计算了５８种元素晶体的结合能。它们不但包括简单金属,贵金属和过渡金属,还包括共价固体和惰性气体原子组成的固体。在这样广的对象范围内,仔细讨论了高精度结果的统一的计算条件和方法。数值结果与实验和其它能带计算结果进行了比较。     

考虑热效应的Vinet状态方程及其应用

 基于爱因斯坦模型将Vinet等人提出的关于金属固体的通用物态方程推广到包括热效应。采用最近邻普遍化Lennard-Jones势描述金属离子之间的有效配对相互作用,将每个离子的势能展开为离子位移的二阶泰勒级数,从而推导出爱因斯坦温度和Grüneisen常数的解析表达式,该表达式只与体积有关而与温度无关。推广方程包括的7个参数只有5个是独立的,在高于德拜温度时,只需要4个参数。对典型金属及两种非金属材料计算的结果与实验符合得很好。     

第一届全国固体表面会议暨第二届全国半导体表面和介面物理会议将于今年第四季度召开

经中国物理学会批准,第一届全国固体表面会议、第二届全国半导体表面和介面物理会议将于今年第四季度召开.会议将在以下有关方面进行学术交流:(1)固体表面结构;(2)固休表面的电子特性;(3)固休表面的吸附、分凝及与外来物质的相互作用;(4)发生在固体表面的新现象和新效应;(5)表面分析仪器及应用;(6)分于束外延.欢迎有关方面的工作着将论文(或工作报告)的详细扫要(1500-2000字包括重要图表)于7月15日前寄会议筹备组审查.来信请寄北京603信箱吴述尧.第一届全国固体表面会议暨第二届全国半导体表面和介面物理会议将于今年第四季度召开!会议筹备…     

固氪物态方程的关联量子化学计算

运用多体展开理论和量子化学方法—–超分子单、双(三重)激发微扰处理耦合簇CCSD(T)方法,首次系统地计算了面心立方固氪在较宽(从晶格平衡位置到体积压缩率超过3倍)区间的两体、三体和四体相互作用对结合能和物态方程的贡献大小,包括Hartree-Fock自洽场项和范德瓦耳斯长程关联作用项;并与实验数据进行比较.结果表明,在考虑到两体、三体、四体相互作用能后,多体展开理论以及CCSD(T)方法对平衡位置结合能测量数据0—130 GPa整个研究区间的实验物态方程数据都做出令人满意的描述.     

苯并咪唑苝与金属Ag的界面电子结构研究

利用同步辐射光电子能谱实验技术考察了苯并咪唑苝(BZP)和Ag的界面形成过程与电子结构.单层覆盖度以下时，BZP分子与Ag有弱相互作用，在有机分子禁带中出现明显界面反应态，结合能位于0.9eV.单层铺满后，BZP分子呈现三维岛式生长，且与Ag的相互作用逐渐减弱，同时最高占据分子轨道由于终态效应逐渐向高结合能方向位移至体相结合能位置(2.3eV). Ag衬底上BZP分子的生长导致样品表面功函数减小，表明形成了表面偶极势(Δ=0.3eV)，且电子从有机分子向金属Ag偏移.最后，考察了BZP/Ag 关键词： 有机-金属界面 电子结构 光电子能谱 同步辐射     

The Influence of Air Counter‐Flow Through Powder Materials as a Means of Reducing Cohesive Flow Problems

The cohesive behavior of aerated solids controls fluidization behavior of bulk materials. Very cohesive materials cannot be easily fluidized. However, aeration is often used in contact bed situations to help maintain some cohesive materials in flowable conditions. The cohesive properties of aerated materials are not well understood. This paper presents a new test method to measure the effect of aeration on cohesive flow properties. These measurements could be used along with new design equations to predict arching and stable rathole formation of cohesive materials in aerated process equipment. Experimental results on fine silica powder and fluid catalytic cracking (FCC) catalyst show the evolution of the yield locus shape and the effective yield locus shape as a function of the degree of aeration. It was found that both the cohesion intercept and the yield locus slope are functions of the degree of aeration.     

A mathematical model of Panin’s prefracture zones and stability of subcritical cracks

Basic concept underlying Griffith’s theory of fracture of solids was that, similar to liquids, solids possess surface energy and, in order to propagate a crack by increasing its surface area, the corresponding surface energy must be compensated through the externally added or internally released energy. This assumption works well for brittle solids, but is not sufficient for quasi-brittle and ductile solids. Some new forms of energy components must be incorporated into the energy balance equation, from which the input of energy needed to propagate the crack and subsequently the stress at the onset of fracture can be determined. The additional energy that significantly dominates over the surface energy is the irreversible energy dissipated by the way of the plastic strains that precede the leading edge of a moving crack. For stationary cracks the additional terms within the energy balance equation were introduced by Irwin and Orowan. An extension of these concepts is found in the experimental work of V. Panin, who has shown that the irreversible deformation is primarily confined to the prefracture zones associated with a stationary or a slowly growing crack. The present study is based on the structured cohesive crack model equipped with the “unit step growth” or “fracture quantum”. This model is capable to encompass all the essential issues such as stability of subcritical cracks, quantization of the fracture process and fractal geometry of crack surfaces, and incorporate them into one consistent theoretical representation.     

Two universal equations of state for solids satisfying the limiting condition at high pressure

In this paper it is shown that the relationship of bulk modulus with pressure, B=f(P), should be linear both at low and high-pressure limiting conditions. Because most of present equations of state (EOS) for solids cannot satisfy such linear relationship at high pressure, a new function f(P) is proposed to satisfy the linearity. By integrating the bulk modulus, an EOS with three parameters and satisfying the quantum-statistics limitation is derived. It is shown that the EOS can be reduced to two-parameter EOS approximately satisfying the limiting condition. By applying the two EOSs and other three typical EOSs to 50 materials, it is concluded that for materials at low and middle-pressure regimes, the limiting condition does not operate, the Baonza EOS gives the best results, but it cannot provide analytic expression for cohesive energy. The Vinet and our second EOSs are slightly inferior, both EOSs can provide analytic expression for cohesive energy, and for materials at high-pressure regimes our second EOS gives the best results. The Holzapfel and our first EOSs give the worst results, although they strictly satisfy the limiting condition. For practical applications, the limiting condition is not important because it only operates as V→0.     

Improvements in Silo Design for Moist and Cohesive Bulk Solids by Using a Silo Centrifuge

The Jenike‐method is state of the art in silo design for trouble‐free flow, even for cohesive bulk solids. However, for some bulk solids, especially very cohesive and moist bulk solids, even the correct application of the Jenike‐method can lead to an over‐design of the silo outlet. If a reliable estimation of the critical outlet dimension is possible the dimension as well as the machinery costs can be reduced. Model testing can help to reduce the over‐design but reasonable test equipment and flexibility are only possible with silo centrifuge testing. Results, regarding the state of stress and the critical outlet dimensions, from experiments using a silo centrifuge with cohesive and moist bulk solids are presented. The influence of creeping effects on silo design is investigated using the silo centrifuge with moist gypsum.     

A novel pressure–velocity formulation and solution method for fluid–structure interaction problems

In the standard approach for simulating fluid–structure interaction problems the solution of the set of equations for solids provides the three displacement components while the solution of equations for fluids provides the three velocity components and pressure. In the present paper a novel reformulation of the elastodynamic equations for Hookean solids is proposed so that they contain the same unknowns as the Navier–Stokes equations, namely velocities and pressure. A separate equation for pressure correction is derived from the constitutive equation of the solid material. The system of equations for both media is discretised using the same method (finite volume on collocated grids) and the same iterative technique (SIMPLE algorithm) is employed for the pressure–velocity coupling. With this approach, the continuity of the velocity field at the interface is automatically satisfied. A special pressure correction procedure that enforces the compatibility of stresses at the interface is also developed. The new method is employed for the prediction of pressure wave propagation in an elastic tube. Computations were carried out with different meshes and time steps and compared with available analytic solutions as well as with numerical results obtained using the Flügge equations that describe the deformation of thin shells. For all cases examined the method showed very good performance.     

Highly energetic and flammable metallic glasses

Energetic materials are solids that release a large amount of energy in combustion. The evaluation depends on both combustion heat and ignition temperature. Conventional non-metallic materials have low ignition temperature but small combustion heat,whereas metals have large combustion heat but high ignition temperatures. We show that many metallic glasses, combining the merits of both metals and non-metals, have large combustion heat, approximately twice that of the non-metals, and low ignition temperature that is several hundreds of Kelvin lower than that of the metals. The ease in igniting metallic glass results from the low thermal conductivity of the materials and the storage of energy in their liquid-like atomic structure. Metallic glass ribbons outweigh metallic nanoparticles due to their high production efficiency, low cost and nontoxicity. The findings suggest that metallic glasses are alternative energetic materials.     

Van der Waals interactions in ionic and semiconductor solids

van der Waals (vdW) energy corrected density-functional theory [Phys. Rev. Lett. 102, 073005 (2009)] is applied to study the cohesive properties of ionic and semiconductor solids (C, Si, Ge, GaAs, NaCl, and MgO). The required polarizability and dispersion coefficients are calculated using the dielectric function obtained from time-dependent density-functional theory. Coefficients for "atoms in the solid" are then calculated from the Hirshfeld partitioning of the electron density. It is shown that the Clausius-Mossotti equation that relates the polarizability and the dielectric function is accurate even for covalently-bonded semiconductors. We find an overall improvement in the cohesive properties of Si, Ge, GaAs, NaCl, and MgO, when vdW interactions are included on top of the Perdew-Burke-Ernzerhof or Heyd-Scuseria-Ernzerhof functionals. The relevance of our findings for other solids is discussed.     

On the determination of the nuclear matter equation of state from pion yield data

Attempts to derive the nuclear matter equation of state from pion yield data have shown that the data can be reproduced by quite different parametrisations of the equation of state. We investigate this ambiguity within the one-dimensional shock wave model by deriving equations of statenot restricted to a predefined functional form. The results show that while in principle the dependence of the pion yields on energy can be reproduced by widely differing equations of state, some of these equations of state do not allow for sufficiently high bombarding energies. Others may violate causality inside the experimentally studied energy range, so that the admissible range of equations of state may be narrowed down considerably. Suggestions for further improvement are made.     

多个时空变量高能激光自适应谐振腔传递函数模型的研究

本文针对高能激光器非稳腔，用矩阵传输光学与衍射积分方程相结合的分析方法，建立高能激光器谐振腔的传递函数模型，理论分析和计算机模拟结果表明，该模型是合理的，并获得若干重要的结论。