A first-principles study on the structural and elastic properties and the equation of state of wurtzite-type cadmium selenide under pressure

A first-principles investigation on the crystal structural and elastic properties and the equation of state of wurtzite-type cadmium selenide (w-CdSe) has been conducted using the plane-wave pseudo-potential density functional theory and the quasi-harmonic Debye model. The elastic constants, the aggregate elastic moduli, the elastic anisotropy, and Poisson's ratio under pressure have been investigated. Our calculated equilibrium lattice constants, the elastic constants, and the aggregate elastic moduli at zero pressure are in good agreement with the experimental data and other theoretical results. The variations in the compressional and shear elastic wave velocities with pressure at zero temperature up to pressure 2.7 GPa have been studied; the computed Debye temperature at zero pressure and zero temperature is in reasonable agreement with the result of Bonello et al., In addition, the equation of state of w-CdSe in the pressure range of 0–2.7 GPa and up to a temperature of 900 K has also been obtained.     

The axial compressibility,thermal expansion and elastic anisotropy of Hf<Subscript>2</Subscript>SC under pressure

Using plane-wave pseudopotential density functional theory and Debye model, we have studied the axial compressibility, thermal expansion and elastic anisotropy of Hf₂SC at different temperature and pressure. It is found that the bulk moduli B _a and B _c (along the a and c axes, respectively) almost linearly increase with pressure and the former is always smaller than the latter. The ratio of B _c /B _a has a trend of gradual increase as the pressure increases. We observe that the Grüneisen parameter γ and thermal expansion coefficient α decrease when increasing pressure, on the contrary, the anisotropy, Debye temperature, longitudinal wave velocity and transverse wave velocity increase with pressure.     

Theoretical investigations on structural, elastic and electronic properties of thallium halides

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.     

Elastic properties and heat capacity of opal matrices and related 3D-nanocomposite materials

The elastic properties of opal matrices and related 3D-nanocomposites, as well as their heat capacity, have been investigated. The velocities and attenuation coefficients of longitudinal and transverse waves have been measured at room temperature. The Debye temperature has been calculated from the velocities of ultrasound. The temperature dependence of the heat capacity of the opal matrix has been studied. It has been shown that the low-temperature part of this dependence contains contributions proportional to the first and third powers of the temperature. It has been found that the Debye temperatures determined from the velocities of ultrasound and those obtained from the heat capacity differ significantly.     

Acoustic wave propagation in Ni<Subscript>3</Subscript><Emphasis Type="BoldItalic">R</Emphasis> (<Emphasis Type="BoldItalic">R</Emphasis> = Mo,Nb, Ta) compounds

The ultrasonic properties of the hexagonal closed packed structured Ni₃Mo, Ni₃Nb and Ni₃Ta compounds were studied at room temperature for their characterization. For the investigations of ultrasonic properties, the second-order elastic constants using Lennard–Jones potential were computed. The velocities V ₁ and V ₂ have minima and maxima respectively at 45° with the unique axis of the crystal, while V ₃ increases with respect to angle with the unique axis of the crystal. The inconsistent behaviour of angle-dependent velocities is associated with the action of second-order elastic constants. Debye average sound velocities of these compounds increase with the angle and has maximum at 55° with the unique axis at room temperature. Hence, when a sound wave travels at 55° with the unique axis of these materials, the average sound velocity is found to be maximum. The results achieved are discussed and compared with the available experimental and theoretical results.     

EuS高压相变及其弹性和热力学性质

采用平面波赝势密度泛函理论,利用第一性原理的方法研究了EuS的晶体结构、高压相变以及弹性性质．计算结果和实验值以及前人利用不同计算模型得到的理论值相吻合．研究了EuS的弹性常数、弹性模量和弹性的各向异性等力学性质随压力变化的趋势．同时研究了泊松比、德拜温度及纵波和横波的弹性波速随压力的变化趋势．基于德拜模型,进而研究了EuS在0～800 K和0～60 GPa下相变前后的热膨胀系数、热熔、Grüneisen参数等热力学性质．     

Pressure effects on structural,elastic and electronic properties of BaZnO2: first-principles study

The structural, elastic and electronic properties of BaZnO₂ under pressure are investigated by the plane wave pseudopotential density functional theory (DFT). The calculated lattice parameters and unit cell volume of BaZnO₂ at the ground state are in good agreement with the available experimental data and other theoretical data. The pressure dependences of elastic constants C_ij, bulk modulus B, shear modulus G, B/G, Poisson’ s ratio σ, Debye temperature Θ and aggregate acoustic velocities V_P and V_S are systematically investigated. It is shown that BaZnO₂ maintains ductile properties under the applied pressures. Analysis for the calculated elastic constants has been made to reveal the mechanical stability and mechanical anisotropy of BaZnO₂. At the ground state, the calculated compressional and shear wave velocities are 8.26 km/s and 1.81 km/s, respectively, and the Debye temperature Θ is 240.8 K. The pressure dependences of the density of states and the bonding property of BaZnO₂ are also investigated.     

Structural,elastic and thermodynamic properties of tetragonal and orthorhombic polymorphs of Sr2GeN2: an ab initio investigation

The structural, elastic and thermodynamic properties of the α (tetragonal) and β (orthorhombic) polymorphs of the Sr₂GeN₂ compound have been examined in detail using ab initio density functional theory pseudopotential plane-wave calculations. Apart the structural properties at the ambient conditions, all present reported results are predicted for the first time. The calculated equilibrium lattice parameters and inter-atomic bond-lengths of the considered polymorphs are in good agreement with the available experimental data. It is found that α-Sr₂GeN₂ is energetically more stable than β-Sr₂GeN₂. The two examined polymorphs are very similar in their crystal structures and have almost identical local environments. The single-crystal and polycrystalline elastic parameters and related properties – including elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, anisotropy indexes, Pugh’s criterion, elastic wave velocities and Debye temperature – have been predicted. Temperature and pressure dependence of some macroscopic properties – including the unit-cell volume, bulk modulus, volume thermal expansion coefficient, heat capacity and Debye temperature – have been evaluated using ab initio calculations combined with the quasi-harmonic Debye model.     

First-principles investigation of the equation of state and elastic properties of perovskite-type SrW(O,N)<Subscript>3</Subscript> under hydrostatic pressures up to 139 GPa

Pressure dependence of the structural and elastic properties of perovskite-type cubic SrWO_2.05N_0.95 was studied using firstprinciples density functional theory (DFT) utilizing the plane wave pseudopotential and the exchange-correlation functionals within the generalized gradient approximation. The estimated bulk modulus and its pressure derivative values from the P ? V data fitted to the third-order Birch-Murnaghan equation of state were close to the data obtained from the independent elastic constants. Based on the generalized Born stability criteria, SrWO_2.05N_0.95 is mechanically stable up to 139 GPa. The influence of hydrostatic pressure (0 to 139 GPa) on the bulk modulus, shear modulus, Young’s modulus, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, sound velocities, Debye temperature, Debye-Grüneisen parameter, minimum thermal conductivity and elastic anisotropy of SrWO_2.05N_0.95 was particularly studied in detail. It was found that SrWO_2.05N_0.95 is a ductile and hard solid with large bulk, shear and Young’s modulus and displays an extraordinary low thermal conductivity. Since there are not any experimental or theoretical data available for comparison the results of the present study have revealed an important fundamental information about the elastic properties of perovskite-type cubic SrWO_2.05N_0.95 for future experimental studies.     

The elastic behaviour of InBi single crystals

Ultrasonic wave velocities have been measured by the pulse echo technique at 15MHz in single crystals of InBi grown by zone-melting. The elastic stiffness constant set has been computed from the velocity data by a least-mean-squares procedure. The elastic behaviour of this metallic compound is quite different in kind from that of the semiconducting III-V crystals; the volume compressibility does not follow Keyes' generalisation for the other III-V compounds. The elastic properties of InBi have been found to show the characteristics of a layer-like crystal with weak interlayer binding; this finding is illustrated by the linear compressibilities and by a compilation of cross-sections of the wave velocity and Young's modulus surfaces. The Debye temperature is 115°K.     

Elastic behavior of neodymium based manganites

With a view to investigate the elastic behavior of Nd_0.67A_0.33MnO₃ (where A = Ca, Sr, Ba, Pb) manganite system, the samples were prepared by the sol gel method. After characterizing the samples structurally, a systematic investigation of ultrasonic longitudinal and transverse sound velocities of all the samples was undertaken by pulse transmission technique in the temperature range, 100-300 K. It has been found that all the elasticity parameters, including Debye temperature, are found to increase continuously with increasing ionic radii of the dopant ion. All the samples are also found to exhibit anomalies in both the longitudinal and transverse velocities near their ferro to para magnetic transition (T_C) temperatures. Apart from this, Nd_0.67Ca_0.33MnO₃ sample is also found to exhibit, a transition at its charge ordering temperature (T_co). An explanation for the observed elastic anomalies based on a mean field theory has been given.     

Mechanical anisotropy and thermoacoustic properties of SnO2 under high pressures: an ab initio approach

The effects of hydrostatic pressures on the electronic, thermoacoustic and elastic anisotropies of SnO₂ in the rutile structure is analyzed up to 18 GPa. It is found that the polycrystalline bulk modulus B increases from 227 to 312 GPa between 0 and 18 GPa while the Young and shear moduli slightly decrease with pressures. The resulting polycrystalline ductility increases with pressures. The speed of the sound for longitudinal waves increases with pressure, while the transverse polarizations and the Debye temperature decrease. Large crystal anisotropy for the shear planes {001} between ? 110? and ? 010? directions under pressures, associated with the phase transition to the Cl₂Ca, is found.     

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.     

First-principles study of bonding,elasticity-relevant and acoustic properties of BaAlBO3F2

The band structure, density of states, charge densities, and elasticity-relevant properties of BaAlBO₃F₂ are obtained by first-principles density functional calculations within the generalized gradient approximation. Other elasticity-relevant constants, such as the the Young's modulus, Poisson ratio, velocity of acoustic waves, and the Debye temperature are also deduced from the elastic constants. Bonding analysis demonstrates that BaAlBO₃F₂ has different bonding properties between basal (ab) plane and c axis. The analyses on elasticity-relevant properties indicate BaAlBO₃F₂ is mechanically stable and anisotropic. It is also shown that BABF is an ionic crystal with brittle character. Our these results give a reasonable explanation for the experimental finding that BaAlBO₃F₂ is apt to crack along c axis. Proceeding from Christoffel equation, we discuss the propagation properties of acoustic modes in BaAlBO₃F₂ to give a theoretical guidance for measuring its elastic constants. Research shows that the calculated average velocities of longitudinal and transverse modes from Christoffel equation are in good agreement with those from classic Debye model.     

Structural,elastic, electronic,optical and thermal properties of c-SiGe<Subscript>2</Subscript>N<Subscript>4</Subscript>

We have investigated the structural, elastic, electronic, optical and thermal properties of c-SiGe₂N₄ by using the ultrasoft pseudopotential density functional method within the generalized gradient approximation. The calculated structural parameters, including the lattice constant, the internal free parameter, the bulk modulus and its pressure derivative are in agreement with the available data. The independent elastic constants and their pressure dependence, calculated using the static finite strain technique, satisfy the requirement of mechanical stability, indicating that c-SiGe₂N₄ compound could be stable. We derive the shear modulus, Young’s modulus, Poisson’s ratio and Lamé’s coefficients for ideal polycrystalline c-SiGe₂N₄ aggregate in the framework of the Voigt-Reuss-Hill approximation. We estimate the Debye temperature of this compound from the average sound velocity. Band structure, density of states, Mulliken charge populations and pressure coefficients of energy band gaps are investigated. Furthermore, in order to understand the optical properties of c-SiGe₂N₄, the dielectric function, refractive index, extinction coefficient, optical reflectivity and electron energy loss are calculated for radiation up to 40 eV. Thermal effects on some macroscopic properties of c-SiGe₂N₄ are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–2000 K. For the first time, the numerical estimates of the elastic constants and related parameters, and the thermal properties are performed for c-SiGe₂N₄.     

Reflection of elastic waves in a crystal of Heusler alloy Ni<Subscript>2</Subscript>MnGa in the phase transition range

The reflection of longitudinal and transverse acoustic waves from the free surface of the ferromagnetic shape memory alloy Ni₂MnGa that is located in the ranges of the premartensite and martensite phase transformations is considered. The propagation directions and amplitudes of the waves reflected in the (001) plane of the crystal are determined. They acquire the character of substantially quasi-longitudinal and quasi-transverse vibrations rather than being pure modes. The angles of wave reflection and conversion are shown to be effectively controlled by temperature and a magnetic field due to the colossal acoustic anisotropy of the crystal over the wide range of its phase transitions. Beginning from a certain critical angle of incidence of a quasi-transverse wave, the quasi-longitudinal wave having appeared upon reflection becomes an accompanying surface vibration, and it can be emitted into the bulk of the crystal when the phase transition point is approached. Two angles of full conversion of an incident quasi-longitudinal wave into a quasi-transverse wave are established, and their temperature dependences are found. Trivisonno’s experimental data for the ultrasound velocity and absorption in an Ni₂MnGa crystal are used to numerically estimate these acoustic effects.     

First-principles calculations on elasticity of under pressure

First-principles calculations of the crystal structure and the elastic properties of OsN₂ have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The dependence of the elastic constants c_ij, the aggregate elastic moduli (B,G,E), Poisson’s ratio, and the elastic anisotropy on pressure has been investigated. Moreover, the variation of the Debye temperature and the compressional and shear elastic wave velocities with pressure P up to 60 GPa at 0 K have been investigated for the first time.     

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.     

Ab initio study of PrAg intermetallic compound

In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the optimized structural parameter, which is in good agreement with experimental data, the electronic structure, elastic, thermodynamics and vibrational properties have been investigated. The temperature and pressure variations of volume, bulk modulus, thermal expansion coefficient, heat capacities, and Debye temperatures in wide pressure (0-30 GPa) and temperature ranges have also been predicted.     

A first principles study of cubic IrO<Subscript>2</Subscript> polymorph

We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO₂ polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C_ij), and the electronic band structures are calculated, and compared with available experimental values. We have, also, predicted the Young's modulus, Poison's ratio (ν), Anisotropy factor (A), sound velocities, and Debye temperature.