Ab initio studies of the structural,elastic, electronic and thermal properties of NiTi2 intermetallic

First principles calculations were performed in the framework of the density functional theory (DFT) using the Full Potential–Linear Augment Plane Wave method (FP–LAPW) within the generalized gradient approximation (GGA) to predict the structural, electronic, elastic and thermal properties of NiTi₂ intermetallic compound. By using the Wien2k all-electron code, calculations of the ground state and electronic properties such as lattice constants, bulk modulus, presure derivative of bulk modulus, total energies and density of states were also included. The elastic constants and mechanical properties such as Poisson’s ratio, Young’s modulus and shear modulus are estimated from the calculated elastic constants of the single crystal. Through the quasi-harmonic Debye model, the preasure and temperature dependences of the linear expansion coefficient, bulk modulus and heat capacity have been investigated. Finally, the Debye temperature has been estimated from the average sound velocity according to the predicted polycrystal bulk properties and from the single crystal elastic constants.     

Investigation of Viscoelastic Properties of Amorphous Selenium near Glass Transition Using Depth‐Sensing Indentation

Abstract

New procedures involving depth‐sensing indentation are used to measure the submicron scale elastic modulus, hardness, viscosity, and activation energy and volume for creep of amorphous selenium below glass transition. The accurate measurement of Young's modulus in a highly viscoelastic situation using depth‐sensing indentation remains a challenge, and a creep correction procedure is employed here to measure the modulus. The measured Young's modulus exhibits a strong decreasing trend from ～10 GPa to 4.4 GPa as temperature increases from ～302 K to 309 K, in reasonably good agreement with bulk behavior. Two new procedures are also proposed here to measure the viscosity. The measured shear viscosity decreases from ～1×10¹² Pa‐s to ～2×10¹⁰ Pa‐s when the temperature increases over the same range, and the variation with temperature is found to obey an Arrehnius rate equation. The activation energy for the viscous creep process is found to be ～463 kJ/mol. Both the viscosity and the activation energy are lower than the bulk values, and this is thought to be due to the much higher stress levels of over 200 MPa involved in the nanoindentation experiments here. The apparent activation volume exhibits a rising trend from 1.04×10^?31 to 2.35×10^?30 m³ over the same temperature range.     

Effects of Cd2+ substitution on elastic properties and step-like anomalies in Tl0.9Bi0.1Sr1.8Yb0.2Ca1−xCdxCu1.99Fe0.01o7−δ superconductors

Cd-doped Tl_0.9Bi_0.1Sr_1.8Yb_0.2Ca_1−xCd_xCu_1.99Fe_0.01O_7−δ (x=0–0.4) bulk superconductor samples were prepared by solid-state reaction method, to examine the effect of Cd on ultrasonic velocity and elastic behavior of the samples. The samples were characterized by X-ray diffraction, DC electrical resistivity and temperature dependent ultrasonic velocity measurements. DC electrical resistivity measurement showed all the samples exhibit metallic normal-state behavior with the highest T_{c zero} observed at around 76.4 K (x=0.3). Ultrasonic velocity measurements at 80 K showed a non-linear increase in both absolute longitudinal and shear velocities as well as elastic moduli with Cd substitution with the largest increase observed for the x=0.3 sample. Temperature dependant longitudinal modulus showed elastic anomaly characterized by a step-like slope change at around 230 K for x=0 & x=0.3 and at around 250 K for x=0.4 with the x=0.3 sample showing the sharpest slope change. A comparison between experimental data and calculated lattice anharmonicity curve based on the model proposed by Lakkad, showed large deviation of the experimental longitudinal modulus curves for (x=0.3) from the calculated anharmonicity curves indicating that the elastic behavior was strongly influenced by the existence of the step-like longitudinal anomaly. On the other hand, our analysis using the Landau free energy model found that the anomalous step-like elastic behavior fitted well with the equation derived from the model for regions below and above the elastic anomaly temperature, T_A. The fitting indicated that the anomaly is related to a phase transition that is suggested to involve ordering of oxygen which introduces strain in the system.     

基于功率谱包络能量和SVM的舰用发动机故障诊断

发动机是军舰上的重要部件之一,其稳定性对军舰的正常航行具有重要影响。以舰用发动机关键部件(主泵轴承)为具体研究对象,提出了基于功率谱包络能量和支持向量机相结合的故障诊断方法。首先获取了大量可表征舰用发动机主泵轴承健康状态的振动加速度信息,对其进行功率谱分析,获得其功率谱的包络能量;以获取的舰用发动机主泵轴承功率谱的包络能量构建特征向量,并设计基于SVM的舰用发动机主泵轴承故障诊断模型,对主泵轴承的故障进行诊断研究。研究结果表明,采用基于功率谱包络能量和SVM相结合的舰用发动机关键部件故障诊断方法,可以很好实现主泵轴承的故障诊断效能,为舰用发动机主泵轴承故障诊断的工程应用奠定了基础。     

高温高压下Zr2AlC的结构及热学性质的第一性原理

利用密度泛函理论研究了高温高压下Zr₂AlC的结构和热力学性质,计算得到Zr₂AlC的晶格参数与实验值符合较好．研究了Zr₂AlC的弹性常数、体模量、剪切模量和杨氏模量等力学性质随压力变化的趋势．同时研究了维氏硬度随压力的变化趋势．通过计算得到的杨氏模量预测了Zr₂AlC的弹性各向异性．最后,基于准简谐德拜模型,成功预测了Zr₂AlC的德拜温度、热容、热膨胀系数和Grüneisen参数随着压强和温度的变化关系.     

Structural,mechanical, electronic,optical properties and effective masses of CuMO2 (M = Sc,Y, La) compounds: First-principles calculations

The structural, elastic, mechanical, electronic, optical properties and effective masses of CuM_IIIBO₂ (M_IIIB = Sc, Y, La) compounds have been investigated by the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory under local density approximation. The equilibrium structural parameters are in good agreement with previous experimental and theoretical data. To our knowledge, there are no available data of elastic constants for comparison. The bulk, shear and Young's modulus, ratio of B/G, Poisson's ratio and Lamé's constants of CuM_IIIBO₂ have been studied. The electronic structures of CuM_IIIBO₂ are consistent with other calculations. The population analysis, charge densities and effective masses have been shown and analyzed. The imaginary and real parts of the dielectric function, refractive index and extinction coefficient of CuM_IIIBO₂ are calculated. The interband transitions to absorption of CuM_IIIBO₂ have been analyzed.     

Regulated Single‐Axis Rotations of a Carbonaceous Guest in a van der Waals Complex with an Entropy Cost

In a tight host–guest complex assembled solely by nondirectional van der Waals forces, unique motions of the guest, such as solid‐state inertial rotations, emerge. The regulation of dynamic motions is an important element to be explored for novel functions of such complexes, which may be seemingly difficult to achieve because of the nondirectionality of the assembling forces. A regulated, single‐axis rotation was made possible by choosing an appropriate shape of the guest in the tubular host. Specifically, an ellipsoidal guest was made to stand along a cylinder axis of the host, which consequently resulted in single‐axis rotations of the guest in the solid. The rotational frequency was considerably high for solid‐state rotations but was suppressed to 10 GHz, which was 1/20 of the isotropic rotation of a spherical guest. In‐depth kinetic analyses quantitatively revealed that the entropy cost was a determining factor that regulated the dynamics.     

Effective wave propagation along a rough thin-elastic beam

Two methods for computing the complex-valued effective wavenumber of a rough beam in the context of linear time-harmonic theory are presented. The roughness of the beam is modelled as a continuous random process of known characteristic length and root-mean-square amplitude for either the beam mass or the beam rigidity. The first method is based on a random sampling method, with the effective wave field calculated as the mean of a large ensemble of wave fields for individual realisations of the roughness. The individual wave fields are calculated using a step approximation, which is validated for a deterministic problem via comparison to results produced by an integral equation approach. The second method assumes a splitting of the length scale of the fluctuations and an observation scale, employing a multiple-scale approximation to derive analytical expressions for the effective attenuation rate and phase change. Numerical comparisons show agreement of the results of the random sampling method and the multiple-scale approximation for a wide range of parameters. It is shown that the effective wavenumbers only differ by a real constant between the cases of varying beam mass and rigidity.     

On the long-time limit of the Garvin–Alterman–Loewenthal solution for a buried blast load

The Garvin–Alterman–Loewenthal solution refers to the problem of a line blast load suddenly applied in the interior of an elastic half-space. It is expected that the long-time asymptotic limit of this solution should be equal to the solution of a related static problem. This expectation is justified here. First, the solution of the static problem is constructed. Then, the asymptotic limit of the transient problem is found, correcting previously published results.     

Structures, phase transition, elastic properties of SnO2 from first-principles analysis

We investigate the structural, phase transition and elastic properties of SnO₂ in the rutile-type, pyrite-type, ZrO₂-type and cotunnite-type phases by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are well consistent with the available experimental and other theoretical data. Also, we find that the rutile→pyrite, pyrite→ZrO₂ and ZrO₂→cotunnite phase transition occur at 12.9, 59.1 and 111.1 GPa, which are in better agreement with the experimental results than those of Gracia et al. (2007). Moreover, we obtain the pressure dependences of elastic constants for the four structures.