外部压力下β相奥克托金晶体弹性性质变化的第一性原理研究

基于密度泛函理论,采用投影缀加波方法对不同压力条件下β相奥克托金(β-HMX)的弹性常数进行了计算.计算得到零压条件下β-HMX的体弹性模量为12.7 GPa,剪变模量为4.4 GPa,与实验测量结果接近.对β-HMX弹性常数压力响应的分析表明,随着外部压力增加,晶体的体弹性模量和剪变模量逐渐增加.当外部压力达到7 GPa时晶格开始沿剪应变方向出现不稳定性,与拉曼散射实验结果相符.     

液氦的冲击压缩理论计算及其等效两体作用势的考察

 选择exp-6势为参考势，运用变分液体微扰理论计算了液氦体系的一次冲击和二次冲击Hugoniot曲线，并与Nellis等的冲击压缩实验数据比较，给出了与Nellis等的实验结果较符合的等效两体相互作用势的参数。研究表明，在计算高温高密度条件下液体的冲击压缩特性时，原子间的多体相互作用十分重要，多体作用的结果是软化了两体相互作用势。     

纳米通道内液体流动的分子动力学研究

本文采用分子动力学方法模拟液体在定截面及变截面纳米通道内的三维Poiseuille流动,研究液体浸润性及通道截面变化对纳米通道内液体流动的影响.研究结果表明:液体对壁面不湿润时,壁面处有速度滑移存在,并且随接触角的增大而增大,液体对壁面湿润则不存在速度滑移;同时,摩擦阻力系数随接触角的减小而增大.通道截面形状的变化对流场的影响随着远离变截面位置而迅速减弱,对流体通道平直处的流体速度相对值分布影响不大,对摩擦阻力系数影响较大.     

稀土硼化物LaB6晶体材料的弹性性质和力学性能

利用密度泛函理论和Birch-Murnaghan物态方程,系统分析了LaB6晶体材料的弹性常数参数、体弹性模量、剪切弹性模量及其他力学性能。结果表明:LaB6晶体具有较大的弹性常数参数C11,说明在此主轴应力方向上具有较大的弹性常数;同时它还具有较大的体弹性模量,并且体弹性模量具有各向同性,剪切弹性模量具有各向异性;LaB6晶体的杨氏模量为227.85 GPa,泊松比为0.26,体剪弹性模量比值达到1.44,表明其脆性较强,不易发生弹性形变;LaB6晶体的硬度达到11.56 GPa,平均弹性波速达4.87 km/s。LaB6的带隙宽度为0.20 eV,呈金属性,内部电子具有较强的局域性,La和B之间具有较强的共价键成分。     

含定向非均匀体固体材料的横观各向同性有效弹性模量

针对非均匀体定向指向的情况,将非均匀体对弹性波的散射等效为球形有效体对弹性波的散射,推导出了呈现横观各向同性的有效弹性模量.理论分析表明:本文得到的有效模量公式至少具有二阶精度.数值计算表明:本文的有效模量随孔隙度增加而降低,不会出现Hudson模型中在孔隙度超过一定阈值后不减反增的问题.另外,在非均匀体指向随机的情况,本文得到的有效模量公式归结为Kuster-Toks z模型的公式.对于由扁状裂隙作为非均匀体的孔隙岩石,裂隙内液体主要影响横观各向同性对称轴方向的纵波模量.     

利用液体核磁共振技术解析核酸四链体结构

富含G 碱基的DNA 和RNA 序列能够形成四股的G-四链体．基于液体核磁共振波谱在G-四链体结构、动力学、相互作用研究中的核心地位,该综述详细回顾阐述
了G-四链体结构和相互作用研究中的核磁共振方法、技术和进展．     

炸药爆轰产物液氮、液氦和水状态方程研究

 使用修正的WCA状态方程和Ross变分微扰理论研究了炸药爆轰产物（液氮、液氦和水）的冲击压缩特性,并利用exp-6形式的势函数计算分子间相互作用贡献的自由能。研究和计算经验表明,在研究高温高密度条件下液体的冲击压缩特性时,分子间多体相互作用十分重要,多体作用的结果是软化了两体相互作用势。     

Co3Ti和CoTi的电子结构及结合能

利用紧束缚线性ｍｕｆｉｎ-ｔｉｎ轨道（ＴＢ-ＬＭＴＯ）方法，计算了金属间化合物Ｃｏ₃Ｔｉ和ＣｏＴｉ的电子结构．得到了它们的晶格常量与体弹性模量以及结合能．所得结果与实验及其它理论的结果符合得较好． 关键词：     

液体透镜

 新近,法国科学家开发出一种液体透镜,只要轻触开关,它们就能改变形状,因而,也就改变了放大率．液体透镜能够在广泛的成像装置范围内,例如内窥镜,取代缓慢而又庞大的聚焦系统．由法国格勒诺布尔市约瑟夫斯·富里哀大学物理学家布鲁诺·伯奇开发出的这种液体透镜,在结构上却是惊人的简单：在一个圆筒形容器中盛放着被分隔开的两小堆盐水,一颗微小的硅酮油滴就悬浮在两个盐水体之间,由此,液体透镜得以构成（见图１）．油滴被放置在一张透明聚合物膜上,膜的周围涂有亲水层,正是这一涂层使油滴被保持在膜的中央位置．当对油滴上、下任何一方盐水体施加变化着的电压时,油滴的形状在数毫秒间就会发生精确的变化．液体透镜方案与电容器类似．     

Al-Ce二元合金的第一原理计算

用第一原理方法对Al-Ce二元合金系统的金属间化合物进行了结构优化和总能量计算,通过拟合状态方程,得到体弹性模量及体弹性模量对压强的微分,计算得到的金属间化合物的形成焓与实验值以及其他理论结果相符。     

Surface waves and mode conversion at a surface coated with an elastic heavy layer

A surface wave of frequency lying within bulk band of transverse waves is found in an elastic medium coated with a thin layer endowed with a surface mass density, surface Young's modulus and surface bending modulus. The wave is a particular case of surface resonance with infinite lifetime. In materials with negative Poisson's ratio (auxetics) the wave exists even for coating material with zero bending modulus, whereas with positive Poisson's ratio it requires the surface bending modulus to be larger than the surface Young's modulus. The manifestation of this wave in the reflection coefficient seems promising for fabrication of devices showing monochromator properties.     

基于超声波的食盐溶液物性的研究

利用超声波在水中的传播特性测得水密度,其相对误差为0.51%。与传统方法相比,该法具有原理简单,操作方便,精确度较高等优点。配制了45种不同浓度的食盐溶液,计算出每种溶液的密度、体积模量和超声波的传播速度,并分别给出声速与溶液浓度、密度、体积模量之间的线性定标公式。     

斜波压缩下锡的相变动力学特性

利用磁驱动加载装置(CQ-4)和高精度速度测试装置(DPV),开展了斜波加载下锡的动态压缩实验。实验结果表明:锡在加载阶段经历了弹塑性转变和相变等物理过程,相变压力约为7.5 GPa。β–γ相变对应的特征速度随着锡厚度的增加,从676.3 m/s减小到636.8 m/s,对应的压力从7.62 GPa降低到7.11 GPa。结合Hayes多相状态方程和非平衡相变动力学模型,对锡的斜波压缩实验过程进行了模拟,数值计算结果可以较好地描述锡在加载阶段的弹塑性转变和相变等物理过程。讨论了体模量在不同热力学过程中的物理形式,计算结果显示,斜波压缩过程需考虑压力对体模量的修正。分析了相变弛豫时间、体模量等典型物理参数对速度波形的影响,结果表明,相变弛豫时间和各相初始自由能主要影响混合区部分速度波形,γ相的体模量参数只影响相变后的速度波形,β相的体模量参数会影响整体速度波形。     

冲击波作用下铝的等效剪切模量

提出了冲击波作用下通过测量沿着准弹性卸载过程纵波波速与体波波速得到等效剪切模量的方法,应用该方法对LY12铝在20—70 GPa冲击压力下的等效剪切模量进行了测量.实验结果表明,等效剪切模量随应力线性减少直至反向屈服时为零,而初始卸载时的等效剪切模量可以由修正的Steinberg-Cochran-Guinan模型进行描述.应用得到的等效剪切模量进行了初步数值模拟,计算结果与实验测量的粒子速度剖面符合很好,重现了准弹性卸载到塑性卸载的光滑过渡. 关键词： 等效剪切模量 波速 准弹性卸载 冲击波 铝     

Viscoelastic phase separation in polymer blends

In this paper, the dynamics and morphology of viscoelastic phase separation in polymer blends is investigated based on the two-fluid model in two dimensions. At critical composition, we have carefully checked the role of shear modulus, without taking account of bulk modulus. The results show that the higher shear modulus component tends to form a dispersed phase in the intermediate stage of phase separation, if the difference between the shear moduli of the components is large enough. This is opposite to the role of bulk modulus, that the higher bulk modulus component forms a networklike pattern without taking account of the shear modulus even if it is the minority phase. The morphological formation is determined by the competition of opposite effects of shear modulus and bulk modulus. For polymer blends at critical composition, the bulk modulus difference leads to a networklike pattern formed by the higher modulus component in the intermediate stage of phase separation. But if the difference between the shear moduli of the components is large enough, a co-continuous structure is observed, resulting from the competition between shear and bulk moduli. For off-critical composition, difference in bulk modulus also leads to a networklike pattern of the component with higher bulk modulus in the intermediate stage of phase separation, but phase inversion is observed rapidly. A small difference between the shear moduli of the components can support the networklike pattern to continue for longer time. But the networklike pattern does not occur for large difference between shear moduli.Received: 9 September 2004, Published online: 10 November 2004PACS: 64.75. + g Solubility, segregation, and mixing; phase separation - 83.80.Tc Polymer blends     

流体饱和孔隙材料的Biot弹性常数的声学测量

本文研究用声学方法测量流体饱和孔隙介质的Biot4个弹性常数，4个弹性常数主要是通过测量水饱和的孔隙样品中的3种体波速度去计算的（流体压缩系数已知）。为了讨论和验证测量结果，我们还进行了两个实验，一是测量空气饱和样品的切变波速度和纵波速度，并求得框架的体积模量和切变模量；二是测量空气饱和样品中的慢纵波速度，并验证样品曲折度的大小。     

First-principles study of structural,electronic,and optical properties of cubic InAs_xN_yP_(1-x-y) triangular quaternary alloys

In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave(FP-LAPW)method based on density functional theory(DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach(LDA) and Tran–Blaha modified Becke–Johnson(TB-m BJ) approximations were used to calculate the band structure.Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found.Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.     

First-Principles Calculations of Elastic Properties of LaNi5 Compound

The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V/V0, elastic constants Cij and bulk modulus of LaNi5 crystal are obtained using the firstprincipies piane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at diFFerent temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.     

Experimental validation and applications of a modified gap stiffness model for granular marine sediments

The author has proposed a modified gap stiffness model, which is incorporated into the Biot model; the resultant model is called the BIMGS model. By using this model, it is theoretically demonstrated that the frame bulk modulus is dependent on frequency [M. Kimura, "Frame bulk modulus of porous granular marine sediments," J. Acoust. Soc. Am. 120, 699-710 (2006)]. In this study, the modified gap stiffness model is reinvestigated and approximated expressions are derived for low- and high-frequency ranges. In particular, experimental validation of the BIMGS model is carried out. First, for glass beads and beach sands, the modified gap stiffness at a high frequency is experimentally obtained as a function of the grain size. Second, by using the measured values of the longitudinal wave velocities in the glass beads with two types of alcohol-water-mixed liquids, it is validated that the frame bulk modulus is a linear function of the fluid bulk modulus and that the frame bulk modulus is dependent on frequency, which can be derived from the BIMGS model. Finally, for applying the BIMGS model, it is shown that the reported velocity dispersion and the frequency dependence of attenuation, which cannot be explained by using the Biot-Stoll model with a constant frame bulk modulus, can be explained.     

Bulk modulus and its pressure derivatives of cuprous halides

The ab initio pseudopotential approach to the total crystal energy is presented using local DF formalism. The expressions for bulk modulus, its first and second pressure derivatives for group I-VII semiconductor binary compounds are derived. The expression for the second pressure derivative of the bulk modulus for four-fold crystal structures is derived for the first time within the pseudopotential framework. The computed results of the bulk modulus for cuprous halides are very close to the available experimental data.