Ultrasonic velocities and elastic constants in tin-indium alloys

Ultrasonic velocities, elastic constants and internal friction are studied in Sn-In alloys in the concentration range of 0 to 30 wt% of In using composite oscillator technique. Anomalies observed in the vicinity of the phase transitions of these alloys at fourteen concentrations are interpreted in the light of the phase changes in the phase diagram.     

Pseudo-potential investigations of structural, elastic and thermal properties of tungsten disilicide

The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi₂. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. We have analysed the bulk modulus of WSi₂ up to 1600~K. The major trend shows that the WSi₂ crystal becomes more compressible when the temperature rises and the increase of compressibility leads to the decrease of Debye temperature. The predicted temperature and pressure effects on the thermal expansion, heat capacity and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared with the data available.     

Ultrasonic velocity and amplitude characterization of magnetorheological fluids under magnetic fields

Variations in velocity of sound and amplitude of the signal of a commercial magnetorheological fluid under different magnetic fields are studied experimentally. Different factors such as orientation, uniformity, geometry and intensity of the magnetic field are investigated. An increase in the change of MR fluid acoustical properties is obtained when the magnetic field intensity is risen. In addition, these properties show an opposite behavior when a magnetic field is applied parallel or perpendicular to the ultrasound propagation. Experiments using an electromagnet and permanent magnets as the source of magnetic field are also compared. Properties such as anisotropy in sound velocity and amplitude make these materials interesting regarding applications.     

Elastic moduli and internal friction of nanocrystalline Pd and PdSi as a function of temperature

Resonant ultrasound spectroscopy was used to study the elastic constants and internal friction of two nanocrystalline palladium samples over the temperature range 3–300 K. The first material, nc-Pd, had a grain size of 80–100 nm and a density 93% of that of single-crystal bulk palladium. The second material, nc-PdSi containing 0.5 at.% Si, had a grain size of 15–22 nm and a density 97% of the single-crystal value. The bulk and shear moduli were significantly reduced in the nc-Pd material from that expected based on single-crystal data, the effect being greater for the bulk modulus. The moduli of nc-PdSi were reduced 4–5% from that based on crystalline Pd. As compared to previous reports of the elastic moduli of nanocrystalline palladium (grain size 5–15 nm) the present values for the larger-grained nc-Pd are comparable, but the present values for the smaller-grained nc-PdSi are considerably higher. An internal friction peak and a modulus defect were found in the nc-Pd material, but not in the nc-PdSi material. These effects are attributed to a relaxation process at the grain boundaries. The temperature dependence of the moduli is similar to that of crystalline palladium and is strongly influenced by electronic effects.     

Thermodynamics and elastic properties of Ta from first-principles calculations

<正>Within the framework of the quasiharmonic approximation,the thermodynamics and elastic properties of Ta, including phonon density of states(DOS),equation of state,linear thermal expansion coefficient,entropy,enthalpy, heat capacity,elastic constants,bulk modulus,shear modulus,Young’s modulus,microhardness,and sound velocity, are studied using the first-principles projector-augmented wave method.The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model.The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS.By comparing the experimental results with the calculation results from the first-principles and the Debye model,it is found that the thermodynamic properties of Ta are depicted well by the first-principles.The elastic properties of Ta from the first-principles are consistent with the available experimental data.     

First principle calculation of elastic and thermodynamic properties of stishovite

Using ab initio plane-wave pseudo-potential density functional theory method,the elastic constants and band structures of stishovite were calculated.The calculated elastic constants under ambient conditions agree well with previous experimental and theoretical data.C13,C33,C44,and C66 increase nearly linearly with pressure while C 11 and C 12 show irregularly changes with pressure over 20 GPa.The shear modulus(C11-C12)/2 was observed to decrease drastically between 40 GPa and 50 GPa,indicating acoustic mode softening in consistency with the phase transition to CaCl 2-type structure around 50 GPa.The calculated band structures show no obvious difference at 0 and 80 GPa,being consistent with the high incompressibility of stishovite.With a quasi-harmonic Debye model,thermodynamic properties of stishovite were also calculated and the results are in good agreement with available experimental data.     

Ultrasonic measurement of the elastic properties of benzoyl glycine single crystals

Certain organic crystals are found to possess high non-linear optical coefficients, often one to two orders of magnitude higher than those of the well-known inorganic non-linear optical materials. Benzoyl glycine is one such crystal whose optical second-harmonic generation efficiency is much higher than that of potassium dihydrogen phosphate. Single crystals of benzoyl glycine are grown by solvent evaporation technique usingN, N-dimethyl formamide as the solvent. All the nine second-order elastic stiffness constants of this orthorhombic crystal are determined from ultrasonic wave velocity measurements employing the pulse echo overlap technique. The anisotropy of elastic wave propagation in this crystal is demonstrated by plotting the phase velocity, slowness, Young’s modulus and linear compressibility surfaces along symmetry planes. The volume compressibility, bulk modulus and relevant Poisson’s ratios are also determined. Variation of the diagonal elastic stiffness constants with temperature over a limited range are measured and reported.     

Mechanical,electronic and optical properties of SeZnO3: a GGA+U study

ABSTRACT

Based on first principles computations, the structural, mechanical, electronic band structure, and optical properties of SeZnO₃ compound have been predicted. The dependence of selected observables of SeZnO₃ compound on the effective U (the Hubbard on-site Coulomb repulsion) parameter has been investigated in detail. The elastic constant, Young’s modulus, bulk modulus, shear modulus, Poisson ratio, anisotropic factor, acoustic velocity, and Debye temperature have been computed. The calculated electronic band structure and density of states indicate that SeZnO₃ is a semiconductor material and has indirect band gap. The computations of the optical spectra, as a function of the incident photon radiation in 0–35?eV energy range has also been performed and the interband transitions are examined. The results indicate that Hubbard parameter plays a crucial role in explaining mechanical, electronic, and optical properties of SeZnO₃.     

碘化钠弹性常数和声速的量子力学从头算

采用从头算平面波赝势(PWP)方法结合电子交换关联能的广义梯度近似(GGA)理论,对不同压力下碘化钠的晶体结构进行几何优化计算,得到体系的最稳定优化构型和相应的能量,利用胡克定律计算得到了相应压力下的弹性性质,取得了碘化钠单晶在零温条件下、压力0~30 GPa范围内弹性常数与压力的关系.根据弹性波在晶体中的传播行为求解了碘化钠单晶[100][、110]、[111]三个主要方向的声速.     

Mechanical properties,anisotropy and hardness of group IVA ternary spinel nitrides

In this work, new ternary cubic spinel structures are designed by the substitutional method. The structures, elasticity properties, intrinsic hardness and Debye temperature of the cubic ternary spinel nitrides are studied by first principles based on the density-functional theory. The results show that γ-CSn₂N₄, γ-SiC₂N₄, γ-GeC₂N₄ and γ-SnC₂N₄ are not mechanically stable. The elastic constants C_ij of these cubic spinel structures are obtained using the stress–strain method. Derived elastic constants, such as bulk modulus, shear modulus, Young's modulus, Poisson coefficient and brittle/ductile behaviour are estimated using Voigt–Reuss–Hill theories. The B/G value, the Poisson's ratio and anisotropic factor are calculated for eight ternary stable crystals. Based on the microscopic hardness model, we further estimate the Vickers hardness of all the stable crystals. From the calculated hardness of the stable group IVA ternary spinel nitrides by Gao's and Jiang's methods, it is observed that the stable group IVA ternary spinel nitrides are not superhard materials except for γ-CSi₂N₄. Furthermore, the Debye temperature for the eight stable crystals is also estimated.     

Effect of covalency,zero-point energy and charge transfer on the phase-transition,elastic and thermophysical properties of Ca-chalcogenides under compression

The pressure induced phase-transition, elastic and thermophysical properties of Ca-chalcogenides have been investigated by means of many body potential. The modified charge transfer potential consists of long-range Coulomb and charge-transfer interactions modified by covalency and short-range overlap repulsion extended up to second neighbours and zero-point energy effects. Another charge-transfer model excludes covalency and zero-point energy effects. These chalcogenides undergo first-order phase-transition at P _T = 39.23, 36.30 and 31.20 GPa and their equation of state show volume collapse of 10.12, 7.61 and 4.55% for CaS, CaSe and CaTe, respectively, which are in good agreement with the experiments. The elastic and thermophysical properties of these compounds have also been computed at normal and high pressures. Both the models are capable of explaining the Cauchy-discrepancy (C₁₂ ≠ C₄₄), elastic, phase-transition and thermophysical properties successfully.     

First-principles calculations on the elastic and thermodynamic properties of NbN

<正>The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory（DFT）.The generalized gradient approximation（GGA） with the Perdew-Burke-Ernzerhof（PBE） method is used to describe the exchange-correlation energy in the present work.The calculated equilibrium lattice constant a₀,bulk modulus B₀,and the pressure derivative of bulk modulus B₀’ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data.The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained.Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail.It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model,in which the phononic effect is considered,the relations of（V-V₀）/V₀ to the temperature and the pressure,and the relations of the heat capacity C_V and the thermal expansion coefficientαto temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K.At low temperature,C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature.We predict that the thermal expansion coefficientαof NbN is about 4.20×10^-6/K at 300 K and 0 GPa.     

Synthesis and properties of Sr-free Bi cuprate superconductors

Both the oxygen content and T^onset _c of the Bi₂Ca_2.5(Ln, Ln⁺)_0.5Cu₂O _y system monotonically increases as the mean ionic radius of (Ln, Ln⁺) increases. The structural modulations in all of the samples are almost commensurate with a period equal to 9b. In Bi_2-xPbCa_2.5Nd_0.5Cu₂O _y , T^onset _c decreases with increasing Pb concentration. In order to investigate the effect of post annealing using a hot isostatic press (HIP), Bi₂Ca_2.5La_0.25Pr_0.25Cu₂O _y was processed under different HIP conditions. This result suggested that HIP annealing causes a phase change from the 232 structure to the 221 structure.     

Structural and elastic properties of TiN under high pressure

We have investigated the structural and elastic properties of TiN at high pressures by the first-principles plane wave pseudopotential density functional theory method at applied pressures up to 45.4 GPa. The obtained normalized volume dependence of the resulting pressure is in excellent agreement with the experimental data investigated using synchrotron radial x-ray diffraction (RXRD) under nonhydrostatic compression up to 45.4 GPa in a diamond-anvil cell. Three independent elastic constants at zero pressure and high pressure are calculated. From the obtained elastic constants, the bulk modulus, Young's modulus, shear modulus, acoustic velocity and Debye temperature as a function of the applied pressure are also successfully obtained.     

密度泛函理论研究高温高压下UO2弹性与热力学性能

采用第一性原理与准谐德拜模型研究UO2在高温高压条件下的弹性与热力学性能。UO2在高温高压下仍属离子型晶体,并且弹性性能计算表明,四角方向剪切常数在高温与高压下均保持稳定。高温下弹性常数C44没有明显变化,而高压下C44迅速增大。体积模量、剪切模量与杨氏模量均随压强增加而增大;高温条件下,体积模量、剪切模量与杨氏模量也未出现明显的降低,表明UO2在高温度高压下均可保持良好的力学性能。不同压强下,UO2定容热容均随温度迅速增大,并在1000 K 附近趋近于杜隆-佩蒂特极限。德拜温度则随温度降低,随压强升高。在低于室温条件下,热膨胀系数随温度急剧增加;温度继续增加,系数的增加趋势则逐渐变缓。计算结果还表明,UO2的热膨胀系数在相同条件下,远小于其他核材料。     

The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study

This paper have performed molecular static calculations with the quantum corrected Sutten Chen type many body potential to study size effects on the elastic modulus of Au nanowires with [100], [110] and [111] crystallographic directions, and to explore the preferential growth orientation of Au nanowires. The main focus of this work is the size effects on their surface characteristics. Using the common neighbour analysis, this paper deduces that surface region approximately consists of two layer atoms. Further, it extracts the elastic modulus of surface, and calculate surface energy of nanowire. The results show that for all three directions the Young＇s modulus of nanowire increases as the diameter increases. Similar trend has been observed for the Young＇s modulus of surface. However, the atomic average potential energy of nanowire shows an opposite change. Both the potential and surface energy of [110] nanowire are the lowest among all three orlentational nanowires, which helps to explain why Au nanowires possess a [110] preferred orientation during the experimental growth proceeds.     

High-pressure structure and elastic properties of tantalum single crystal:First principles investigation

Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the highpressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellently consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and polycrystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data.     

高温超导体磁通动力学和混合态相图(II)

文章简要介绍了高温超导体磁通动力学和混合态物理在过去十余年的发展.高温超导体由于其自身的一些特点,使得它与常规超导体相比较拥有极其丰富的相图,磁通动力学也表现出了非常丰富的研究内容,很多新的概念被提出,新的现象被观察到.比如说涡旋玻璃态,集体钉扎和蠕动,磁通格子的一级和二级熔化相变,布拉格玻璃,峰值效应,二维涡旋饼态,Josephson 磁通运动等等,均是在高温超导体发现之后提出来的新的概念或新发现的现象.有些研究结果目前尚无定论,如关于涡旋玻璃态存在与否的争论至今仍然在进行,但是这些研究内容无疑会大大促进超导物理的发展.高温超导体磁通动力学纷繁复杂的研究内容可以归结为三个相互关联的数字：Ginzburg数(Tc/H2cεζ3)2/2,量子电阻Qu=(e2/)(ρn/εζ),和临界电流的比值jc/j0,这里ζ是相干长度,Hc是热力学临界磁场,ε是有效质量的各向异性度,ρn是正常态电阻率,jc是零温临界电流,j0是拆对临界电流.对于高温超导体前两个数值（Ginzburg数和量子电阻）很大,而临界电流比值较小,因此导致有强的热涨落和量子涨落,以及很强的磁通运动行为（对应小的实测临界电流）.磁通动力学的研究从更深层次影响超导体的临界电流问题和强电应用的发展,最后简要地介绍了这方面的情况.     

Ultrasonic studies in binary liquid mixtures of benzene and coconut oil near the critical region

Velocity and attenuation of ultrasonic waves have been measured in complex binary mixtures of benzene and multicomponent coconut oil near the critical temperature in the low MHz region. The experimental results are analysed in terms of theories developed by Kawasaki and Mistura. The characteristic frequency and amplitude parameter determined by fitting the data in the relations proposed by Kawasaki-Mistura are scaled at reduced temperature and these agree with scaling exponents. A small velocity dispersion is also observed.