First Principles Investigation of Fluorine Based Strontium Series of Perovskites

Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF₃, SrNaF₃, SrKF₃ and SrRbF₃ fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method. Several lattice parameters are employed to obtain accurate equilibrium volume (V_o). The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young's modulus, cauchy's pressure, poisson's ratio, shear constant, ratio of elastic anisotropy factor, kleinman's parameter, melting temperature, and lame's coefficient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Furthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF₃ to SrRbF₃. Calculated cauchy's pressure, poisson's ratio and B/G ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.     

海底沉积物压缩波声速比与物理特性的关系

海底沉积物因组成结构复杂导致声学特性复杂多样,多种理论解释模型存在参数较多且各具适用性现象·通过运用体积平均和等效参数的方法对海底沉积物声波传播机理进行研究,提出一种少参数的海底沉积物与底层海水的压缩波声速比通用模型(General Model of Sound Speed Ratio,GMSSR).GMSSR模型包含弹性结构分布因子、孔隙度、等效密度比、等效弹性模量比4个物理特性参数。分析海底沉积物两相介质结构的串联和并联两种极限情况分析,基于弹性结构分布因子和串并联结构的体积平均分布建立一般情况下海底沉积物的等效弹性模量表达式·应用GMSSR合理地分析各海域测量的海底沉积物声速比经验模型的共性和解释南海实测数据分散的范围,表明:(1)表层海底沉积物主要是以串联结构为主,接近于悬浮液状态或者体积分量很少的并联堆积状态;(2)等效弹性模量比的影响因素大于等效密度比,结构变化往往通过影响弹性结构分布因子而影响等效弹性模量比,从而引起声速比的变化;(3)不同研究海域的声速比-孔隙度经验关系具有相似性,可以通过GMSSR模型分析得出;(4)基于弹性结构分布因子的差异,可以合理解释南海海域测量表层海底沉积物声速比较大的分散性。      

Combining Brillouin spectroscopy and laser-SAW technique for elastic property characterization of thick DLC films

Surface Brillouin spectroscopy (SBS) has been widely used for elastic property characterization of thin films. For films thicker than 500 nm, however, the wavelength of surface acoustic wave in the frequency range available for SBS is smaller than film thickness, and the SBS measures only the Rayleigh wave of the film. The laser-SAW technique, on the other hand, measures only the low-frequency portion of the surface acoustic wave dispersion and can estimate only one elastic modulus of the film (typically Young's modulus). In this work, we have combined the two methods to determine both Young's modulus and Poisson's ratio of a diamond-like carbon (DLC) film. It was found that reasonable estimates can be obtained for the longitudinal wave velocity, shear wave velocity, and Young's modulus of the film. The Poisson's ratio, however, still has a relatively large measurement error.     

Effective elastic properties of two-phase composites

Expressions for the effective elastic constants of two-phase composites in the form of series obtained with Fourier transforms have been analyzed. In certain cases, such series are shown to be fully summed up; as a result, one can directly obtain exact expressions for the effective bulk modulus of a composite. It is found that the symmetry of the coefficients in series for the shear modulus and Young’s modulus and the corresponding reciprocal quantities can be used to relate these series to each other. Thus, all well-known exact relations for the effective elastic constants can be derived. A set of equations is proposed to compute the effective constants of a two-dimensional isotropic symmetrical composite with arbitrary properties of its phases.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural,elastic,electronic,optical,and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory.The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results.The second-order elastic constants and the other relevant quantities,such as the Young’s modulus,shear modulus,Poisson’s ratio,anisotropy factor,sound velocity,and Debye temperature,have been calculated.It is shown that this compound is mechanically stable after analysing the calculated elastic constants.Furthermore,the real and imaginary parts of the dielectric function and the optical constants,such as the optical dielectric constant and the effective number of electrons per unit cell,are calculated and presented.The phonon dispersion curves are derived using the direct method.The present results demonstrate that this compound is dynamically stable.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd₂Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.     

The elastic,electronic, and optical properties of PtSi and PtGe compounds

The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe were investigated using norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters and bulk modulus for PtSi and PtGe have been compared with the experimental and theoretical values. The second-order elastic constants were calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities and Debye temperature have also been estimated. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.     

Theoretical relationship between sound velocity and the physical properties of submarine sediment

Density and elastic modulus change ratios are introduced to describe the sound velocity of submarine sediment.The density change ratio is a composite parameter describing the sound velocity.It is expressed by three physical parameters:porosity,solid phase density and seawater density.The elastic modulus change ratio is also a composite parameter of sound velocity.It is expressed by three physical parameters,including porosity,solid phase modulus and seawater bulk modulus.The sound velocity formula can be developed into a Taylor polynomial formula of these two composite parameters.The change in the two composite parameters constitutes the sound velocity surface,which contains the complete information regarding velocity properties and sediment characteristics.The one-parameter velocity formula is a curve on the velocity surface.Each porosity-velocity empirical formula,which represents various sea locations and conditions,is transformed to a standard form.This result is the product of a reference velocity and a modulation function.Comparisons of the numerical calculation and measurements show that the derived modulation functions yield similar results.The difference between the velocity formula derived in this paper and the Wood velocity formula is due to the elastic modulus models.     

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.     

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.     

Combining Brillouin spectroscopy and laser-SAW technique for elastic property characterization of thick DLC films

Surface Brillouin spectroscopy (SBS) has been widely used for elastic property characterization of thin films. For films thicker than 500 nm, however, the wavelength of surface acoustic wave in the frequency range available for SBS is smaller than film thickness, and the SBS measures only the Rayleigh wave of the film. The laser-SAW technique, on the other hand, measures only the low-frequency portion of the surface acoustic wave dispersion and can estimate only one elastic modulus of the film (typically Young's modulus). In this work, we have combined the two methods to determine both Young's modulus and Poisson's ratio of a diamond-like carbon (DLC) film. It was found that reasonable estimates can be obtained for the longitudinal wave velocity, shear wave velocity, and Young's modulus of the film. The Poisson's ratio, however, still has a relatively large measurement error.     

二元Ni-Al合金极端条件下的弹性和热力学性能：全电子准谐波近似 cited: 1)

通过在原子尺度上建模来研究Al、NiAl和Ni₃Al合金在极端高温和高压下的点阵常数、弹性常数、弹性模量、泊松比和弹性各向异性因子等性质．计算得到的弹性常数均满足相应的力学稳定条件．由于NiAl和Ni₃Al具有较高的B=G值,在0～30 GPa内都属于延展性材料．通过包含电子热运动对体系吉布斯自由能贡献的全电子准谐近似方法,得到了高温高压下Al、NiAl和Ni₃Al合金的热膨胀系数、体积模量、热容和熵等．计算值与已有的实验值和理论值符合较好     

玻璃-橡胶混合颗粒体系的弹性行为研究

废旧橡胶制品颗粒与砂土颗粒混合物作为建筑填充材料具有环保、轻质、减震效果好等特点.软硬组分的混合比例可以调制体系力学性能从而实现兼顾材料柔韧性与强度的需求,但细观层面上材料性能改变的原因尚不明确.本文主要研究玻璃-橡胶混合颗粒体系的弹性行为及其微观机制.利用飞行时间法测量混合材料等效动弹性模量,发现随着橡胶颗粒增加,体系逐渐从类玻璃刚性行为转变为类橡胶柔性行为.离散元模拟结果与实验结果类似.此外,模拟显示低橡胶颗粒占比样品内主要由玻璃颗粒构成主力链结构,而橡胶颗粒基本不参与强力链的构成.当橡胶颗粒占比较大时,玻璃颗粒和橡胶颗粒共同构成主力链网络结构,但颗粒间法向接触力分布相对更为均匀,可视为玻璃颗粒悬浮于橡胶颗粒中.基于上述结果,提出了改进的等效介质理论,用于描述混合颗粒体系的弹性行为.研究认为:橡胶颗粒占比较小时内部颗粒的变形相对均匀,材料近似满足等应变假设,视为并联弹簧模型;橡胶颗粒占比较大时混合材料近似满足等应力假设,视为串联弹簧模型.两种模型得到的结果与模拟结果一致.上述结果有利于从微观角度揭示混合颗粒材料弹性行为的变化机制.     

海底沉积物声速与物理性质的理论关系

为建立海底沉积物声速与物理性质的关系,引入密度变化比和弹性模量变化比为参数描述海底沉积物声速。密度变化比是描述声速的一个复合参数,由孔隙率、固相密度和海水密度三个物理参数表示;弹性模量变化比是描述声速的另一个复合参数,由孔隙率、固相体积模量和海水体积模量三个物理参数表示;声速公式可展开为这两个复合参数的泰勒多项式。两个复合参数的变化构成声速曲面,声速曲面包含了声速特性与沉积物性质的完整信息;而单参数声速公式是声速曲面上的一条曲线。数值计算与测试结果对比表明:把孔隙率-声速经验公式变换为参考声速乘以一个调制函数的标准形式,各个海区的孔隙率-声速经验公式的调制函数是相当接近的。论文导出的声速公式与Wood声速公式的区别在于弹性模量的模型不同。      

Estimation of dynamic elastic constants from the amplitude and velocity of Rayleigh waves

In this paper a method is proposed to characterize the elasticity of isotropic linear materials from the generation and detection of an acoustic surface wave. For the calculation of the elastic constants, it is sufficient that only one of the faces of the sample be accessible. The methodology is based on both the measurement of the Rayleigh wave velocity and on the determination of the normal to longitudinal amplitude ratio calculated from the normal and longitudinal components of the displacement of a point. The detection of two consecutive surface wave pulses using a single experimental setup permits the determination of the elastic constants. The method is applied to calculate Young's modulus and Poisson's ratio of an aluminum sample as well as their systematic uncertainties. The results obtained give a relative uncertainty for Young's modulus on the order of the sixth part of that calculated for Poisson's ratio.     

Mechanical properties,Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO<Subscript>3</Subscript>

We have preformed the first-principles calculations for the mechanical properties, Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO₃. The independent elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio were obtained, which were consistent with the available theoretical and experimental values. The mechanical stability and brittle/ductile behaviors of the eight phases of BaTiO₃ have been discussed. The calculated results indicated that the eight phases were all mechanically stable and behaved in a brittle manner. The calculated Born effective charge tensors shown the covalent Ti–O bond and ionic Ba–O bond. Moreover, the high frequency dielectric constants have been given.     

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     

Thermodynamic,elastic, elastic anisotropy and minimum thermal conductivity of β-GaN under high temperature

The thermodynamic, elastic, elastic anisotropy and minimum thermal conductivity of β-GaN are investigated at ambient pressure and high temperature by using first-principles calculations method with the ultrasoft psedopotential scheme. The elastic constants calculations reveal β-GaN is mechanically stability at ambient pressure and high temperature. The elastic modulus (Poisson's ratio, shear modulus and Young's modulus) decreases with increasing temperature. The calculations of anisotropy show that β-GaN has a larger elastic anisotropy in Poisson's ratio, shear modulus, Young's modulus and Zener anisotropy index. In addition, when the temperature increases from 0 to 1500 K, the elastic anisotropy decreases for β-GaN. The quasi-harmonic Debye model is successfully applied to determine the thermodynamic properties at different pressures and temperatures. Using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature, Grüneisen parameter, the heat capacity, adiabatic bulk modulus, and the thermal expansion coefficients of β-GaN are predicted under high temperature and high pressure.     

Prediction study of elastic properties under pressure effect for filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs

First principle calculations of elastic properties under pressure of the filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs are presented, using the pseudo-potential plane-waves approach based on density functional theory, within the local density approximation. Elastic constants, bulk modulus, Young’s modulus and Poisson’s ratio are calculated at zero pressure. A linear dependence of the bulk modulus and elastic constants with applied pressure is found. As the experimental elastic constants are not available for LiZnX, we have also calculated the elastic constants of GaN, GaP and GaAs, the binary analogues of LiZnN, LiZnP and LiZnAs, respectively, for checking the reliability and accuracy of our predicted results for LiZnX. The obtained results agree well with the available experimental data.     

Elastic property of multiphase composites with random microstructures

We propose a computational method with no ad hoc empirical parameters to determine the elastic properties of multiphase composites of complex geometries by numerically solving the stress–strain relationships in heterogeneous materials. First the random microstructure of the multiphase composites is reproduced in our model by the random generation-growth method. Then a high-efficiency lattice Boltzmann method is employed to solve the governing equation on the multiphase microstructures. After validated against a few standard solutions for simple geometries, the present method is used to predict the effective elastic properties of real multiphase composites. The comparisons between the predictions and the existing experimental data have shown that the effects of pores/voids in composites are not negligible despite their seemingly tiny amounts. Ignorance of such effects will lead to over-predictions of the effective elastic properties compared with the experimental measurements. When the pores are taken into account and treated as a separate phase, the predicted Young’s modulus, shear modulus and Poisson’s ratio agree well with the available experimental data. The present method provides an alternative tool for analysis, design and optimization of multiphase composite materials.