First-principles investigations of intermetallics in the Ca-Ge system

Ca-Ge intermetallics were studied by first-principles calculations within density functional theory (DFT) with the projector augmented-wave technique (PAW); both LDA and GGA were considered. Structural parameters and enthalpies of formation of observed intermetallics in the phase diagram were calculated. Other structures observed in other isoelectronic systems A-B (A=Ca, Sr, Ba; B=Si, Sn, Pb, Ge) were also investigated. GGA results are very close to available experimental data and proved to be more accurate than the LDA to describe this system. Results show that (i) Ca₇Ge₆ is not a ground state compound; (ii) a new polymorph of CaGe₂, not yet reported experimentally, is found to be more stable than all other forms at 0 °K at this composition with the GGA; this is qualitatively in disagreement with the LDA that gives it less stable than the accepted one in the phase diagram; (iii) the new structure of Ca₃Si₄ reported in the Ca-Si system is very competitive energetically in the Ca-Ge system and indications suggest that it may represent a new compound in Ca-Ge; (iv) the experimentally reported cell parameters for Ca₇Ge, and even Ca₃₃Ge, are probably of some other compounds and not of the supposed ones; (v) all of the energetically competitive compounds are mechanically stable.     

Atom-probe investigations of fine-scale features in intermetallics

Intermetallics have been studied by means of Atom Probe Field Ion Microscopy. Atom-Probe techniques have been used to determine the phase composition and to study the role and the influence of additional elements. The use of the Tomographic Atom Probe makes it possible to map out the distribution of chemical species in a small volume of the material at a near atomic scale. This has been particularly used in order to study segregation of additional elements at interfaces or planar and linear defects in TiAl base and FeAl base alloys.     

First-principles investigations on structural,elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

The structural, elastic, electronic properties and Debye temperature of Ni₃Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni₃Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν are calculated by the Voigt–Reuss–Hill method. The bigger ratio of B/G indicates Ni₃Ta is ductile and the pressure can improve the ductility of Ni₃Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni₃Ta is improved by the increasing pressure. The Debye temperature Θ _D calculated from elastic modulus increases along with the pressure.     

Ab-initio study of electronic and elastic properties of B2-type ductile YM (M=Cu, Zn and Ag) intermetallics

A theoretical study of structural, electronic, elastic, thermal and mechanical properties of nonmagnetic intermetallics YM (M=Cu, Zn and Ag), which crystallize in CsCl-type structure, is performed using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. The calculations are carried out within the generalized gradient approximation (GGA) for the exchange correlation potential. The calculated ground state properties such as lattice constants, bulk modulus and elastic constants agree well with the experiment. From energy dispersion curves, it is found that these compounds are metallic in nature. The ductility of these intermetallics is determined by calculating the bulk to shear ratio B/G_H. The calculated results indicate that YAg is the most ductile amongst the present YM compounds. The results obtained are compared with the available experimental and theoretical results. The mechanical and thermal properties are predicted from the calculated values of elastic constants.     

First-principles study on alloying stability, electronic structure, and mechanical properties of Al-based intermetallics

First-principles calculations were performed to study on alloying stability, electronic structure, and mechanical properties of Al-based intermetallic compounds (AlCu₃, AlCu₂Zr, and AlZr₃). The calculated results show that the lattice parameters obtained after full relaxation of crystalline cells are consistent with experimental data. The calculation of cohesive energies indicated that the structure stability of these Al-based intermetallics will become higher with increasing Zr element in crystal. The calculations of formation energies showed that AlCu₂Zr has the strongest alloying ability, followed by AlZr₃ and finally the AlCu₃. The further analysis find out that single-crystal elastic constants at zero-pressure satisfy the requirement of mechanical stability for cubic crystals. The calculations on the ratio of bulk modulus to shear modulus reveal that AlCu₂Zr can exhibit a good ductility, followed by AlCu₃, whereas AlZr₃ can have a poor ductility; however, for stiffness, these intermetallics show a converse order. The calculations on Poisson's ratio show that AlCu₃ is much more anisotropic than the other two intermetallics. In addition, calculations on densities of states indicate that the valence bonds of these intermetallics are attributed to the valence electrons of Cu 3d states for AlCu₃, Cu 3d, and Zr 4d states for AlCu₂Zr, and Al 3s, Zr 5s and 4d states for AlZr₃, respectively; in particular, the electronic structure of the AlZr₃ shows the strongest hybridization, leading to the worst ductility.     

In situ surface analytical investigation of the thermal oxidation of Ti–Al intermetallics up to 1000 °C

The low pressure high temperature oxidation behavior of Ti–Al intermetallics are of interest to power technology aiming to synthesize this material by sintering of powders. This paper presents in situ surface analytical studies of the composition of a two-phase TiAl/Ti₃Al bulk microcrystalline system after oxidizing the same (sputtered) reference surface for 30 min at various oxygen partial pressures and temperatures varying between room temperature (RT) and 1000 °C. The results show that oxidation already begins at very low (<5×10⁻¹⁰ mbar) oxygen pressure, producing Al₂O₃ and the lower oxidation states of Ti. As the oxygen pressure and oxidation temperature increases, TiO₂ becomes dominant up to 900 °C. No phase transition of Al₂O₃ has been observed in this range. No sign of a blocking behavior of the oxide layer is seen. At 1000 °C a new oxide phase, Al₂TiO₅ appears, changing the composition and behavior of the surface drastically. The observed results can be explained by qualitative thermodynamic arguments. The thickness and composition of the oxide overlayer is, however, primarily determined by the oxygen supply.     

Ultrasonic instrument for measuring bolt stress

An ultrasonic instrument for the accurate measurement of bolt stress is described. The instrument, which is based on the pseudo-continuous-wave technique, uses carrier phase detection to track the frequency of the mechanical resonance of the bolt. The basic operation of the instrument and the experimental results obtained are discussed.     

Ultrasonic SH wave velocity in textured aluminium plates

Neutron diffraction has been used to measure the crystallite orientation distribution function for a sample of rolled aluminium plate. Based on this study an expression is given for the ultrasonic velocity of the fundamental horizontally polarized shear (SH) wave propagating in the plane of the plate at an angle θ to the rolling direction. This expression is correct to second order in the leading texture component and is compared with the exact numerical result and with measurements of the SH wave velocity for this plate. In textured materials the group and phase velocities are not, in general, parallel and an expression for the angle between them is derived. Inclusion of this effect leads to better agreement between experiment and theory. The results have application to the texture-independent determination of stress with ultrasonics recently proposed by MacDonald and Thompson et al.     

Ultrasonic velocity hydration numbers of polyamines

Ultrasonic velocity hydration numbers of diamines, triamines and tetraamines and hydrochlorides of these amines were determined by measuring the maximum velocity of ultrasound in aqueous-ethanolic solutions. The results are interpreted on the basis of the hydrogen-bonded framework model of the water structure.     

超声波探测技术原理实验

介绍了超声波测距和超声波测速的基本原理及应用。根据超声波探测技术中的测距和测速原理设计制作了相关实验组件。利用数据采集系统对超声波测距、超声波测速中的时间延迟、距离、频移量进行了测量,给出了声速、计算距离,相对速率等结果及误差分析。     

Structural and Thermodynamic Properties of TiAl intermetallics under High Pressure

The structural and thermodynamic properties of TiAl intermetallics under high pressure have been investigated by ab initio plane-wave pseudopotential density functional theory method.It is found that the ratio of lattice parameter c to a keeps almost constant with a value of 1.02 under the pressure from 0 to 20 GPa,which agrees well with the experimental results.With the pressure increasing from 20 to 45 GPa the values of c/a decrease almost linearly from 1.02 to 0.99.These calculated results indicate under low pressure the variation rate for a-axis is almost the same to that for c-axis,but under higher pressure the variation for a-axis is smaller than along c-axis.Through the quasi-harmonic Debye model,the equation of state(EOS) of TiAl intermetallics,as well as the thermal expansion and heat capacity at various pressures and temperatures are also studied.     

Cohesive properties of (Cu,Ni)–(In,Sn) intermetallics: Database,electron-density correlations and interpretation of bonding trends

This paper presents a systematic and comparative study of the composition and volume dependence of the cohesive properties for a large group of Me–X intermetallic phases (IPs) with Me=Cu,Ni and X=In,Sn, which are of interest in relation with the design of lead-free soldering (LFS) alloys. The work relies upon a database with total-energy versus volume information developed by using projected augmented waves (PAW) calculations. In previous papers by the current authors it was shown that these results account satisfactorily for the direct and indirect experimental data available. In the present work, the database is further expanded to investigate the composition dependence of the volume (V₀), and the composition and volume dependence of the bulk modulus (B₀) and cohesive energy (E_coh). On these bases, an analysis is performed of the systematic effects of replacing Cu by Ni in several Me–X phases (Me=Cu,Ni and X=In,Sn) reported as stable and metastable, as well as various hypothetical compounds involved in the thermodynamic modeling of IPs using the Compound-Energy Formalism. Moreover, it is shown that the cohesion-related quantities (B₀/V₀)^½ and (E_coh^½/V₀) can be correlated with a parameter expressing the number of valence electrons per unit volume. These findings are compared in detail with related relations involving the Miedema empirical electron density at the boundary of the Wigner–Seitz cell. In view of the co-variation of the cohesive properties, E_coh is selected as a key property and its composition and structure dependence is examined in terms of a theoretical view of the bonding which involves the hybridization of the d-states of Cu or Ni with the s and p-states of In or Sn, for this class of compounds. In particular, a comparative analysis is performed of the DOS of various representative, iso-structural Me–X compounds. Various effects of relevance to understand the consequences of replacing Cu by Ni in LFS alloys are highlighted and explained microscopically for the first time.     

Ultrasonic wave propagation in rare-earth monochalcogenides

The ultrasonic attenuation in thulium monochalcogenides TmX (X=S, Se and Te) has been studied theoretically with a modified Mason’s approach in the temperature and range 100 K to 300 K along 〈100〉, 〈110〉 〈111〉 crystallographic directions. The thulium monochalcogenides have attracted a lot of interest due to their complex physical and chemical characteristics. TmS, TmSe and TmTe are trivalent metal, mixed valence state, and divalent semiconductor, respectively. Coulomb and Born-Mayer potential is applied to evaluate the second- and third-order elastic constants. These elastic constants are used to compute ultrasonic parameters such as ultrasonic velocities, thermal relaxation time, and acoustic coupling constants that, in turn, are used to evaluate ultrasonic attenuation. A comparison of calculated ultrasonic parameters with available theoretical/experimental physical parameters gives information about classification of these materials.      

超声波多普勒实验仪

基于多普勒效应原理,分别测得波源的频率和发生相对运动时观测到的频率即可分析出物体相对运动的速度.实验仪以单片机为测控系统核心实现超声波多普勒效应演示实验及速度测量并提供了具体的设计方案与实验结果.同时单片机赋予了仪器以软件为核心的技术特点,具有重塑性与可扩展性.     

除垢超声波传播影响因素的理论研究

从一维平面波理论入手分析了超声波声压分布特性。依据多普勒频移原理,在声场的运动方程,连续性方程,波动方程的基础上,建立一个超声波在流动的液体中传播的控制方程。根据轴对称模型的实际特点,简化了所得方程,并求出解析解。结果表明流动液体可以产生声波的衰减。液体的黏滞性是产生超声波衰减的重要原因。超声波的频率较高,液体的黏滞性对超声波衰减影响明显。依据黏滞力与速度梯度的关系,建立一个超声波在黏滞液体传播的控制方程,并依据边界条件求出解析解,反映了媒质黏滞性对超声波传播尤其是衰减特性的影响。     

Ultrasonic synthetic aperture focusing using planar pulse-echo transducers

The lateral resolution of digital data from the planar (unfocused) pulse-echo transducers used in conventional ultrasonic inspections can be improved using the synthetic aperture focusing technique (SAFT).

For practical applications it is important to minimize the level of sidelobes (artefacts) introduced by SAFT, without significant loss of resolution. This may be achieved by the inclusion of a suitable aperture-weighting function in the SAFT algorithm, combined with a synthetic aperture size related to the width of the transducer beam-spread.

The properties of the resulting optimized SAFT algorithm are quantified using experimental data from a series of artificial flaws (slots) of different sizes.     

The structural stability, elastic constants and electronic structure of Al-Sr intermetallics by first-principles calculations

The lattice constants, enthalpies of formation, elastic constants and electronic structures of Al-Sr intermetallics have been calculated by first-principles method within generalized gradient approximation. The calculated lattice constants and enthalpies of formation are in good agreement with experimental and other theoretical results. The polycrystalline bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio are also estimated from the calculated single crystalline elastic constants. The total and partial electronic densities of state for the intermetallics were obtained, and the results indicated that Al₂Sr-oI is more stable than Al₂Sr-cF. Finally, longitudinal, transverse and average sound velocities and Debye temperature are estimated.     

斐索光纤干涉仪在超声检测中的应用

针对激光超声中固体表面波的传播特性,研究了一套斐索光纤干涉仪系统并实现了对YAG激发的铝材料表面波的检测.该光纤干涉仪基于共光路干涉原理,消除了其他表面波检测手段的诸多弊端,具有环境要求低、结构简单、易于调节、频响高且为非接触式测量等优点,实验表明该干涉仪适合于激光超声检测.     

Ultrasonic enhancement of electrochemiluminescence from arylacetate electrooxidation

This paper describes the previously unreported electrogenerated chemiluminescence (ECL) from the electro-oxidation of several aryl carboxylates at a platinum flag electrode in aqueous, methanolic and acetonitrile solutions using tetramethylammonium hydroxides as a supporting electrolyte. In most cases electrochemiluminescence was markedly enhanced by simultaneous irradiation with ultrasound during electrolysis. Increase in electrochemiluminescence intensity with electrolysis current and carboxylate concentration was observed. Addition of a radical scavenger or purging of the solution with oxygen lowers ECL emission intensity. In contrast the presence of oxygen enhances the intensity of sonoluminescence, which is a concurrent but weaker process occurring under ultrasonic irradiation alone. Ring-substituted phenylacetates almost always produced less electrochemiluminescence than the unsubstituted parent molecule, though within the substituents studied chloro-substituted phenylacetates produced more ECL intensity than either methoxy- or nitro-substituted derivatives.     

Ultrasonic density measurement for process control

A method has been devised for determining the density of a fluid by measuring the velocity and amplitude of an ultrasonic pulse passed through it. The theory of the method is presented, together with the results of an experimental verification.