The mechanical,thermodynamic and electronic properties of Al3Nb with DO22 structure: A first-principles study

The lattice constants, elastic properties, electronic structure and thermodynamic properties of Al₃Nb with DO₂₂ structure have been investigated by the first-principles calculation. The calculated lattice constants were consistent with the experimental values, and the structural stability was also studied from the energetic point of view. The single-crystal elastic constants (C_ij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio υ and anisotropy value A) were calculated, and brittleness of Al₃Nb was discussed in detail. Besides, the electronic structure of tetragonal Al₃Nb was studied, which indicates a mixture of metallic bond and covalent bond in Al₃Nb and reveals the underlying mechanism of the stability and elastic properties of Al₃Nb. Finally, the thermodynamic properties of Al₃Nb were calculated and the physical properties such as heat capacity and Debye temperature were predicted within the quasi-harmonic approximation.     

First-principles study of structural,elastic, electronic and thermodynamic properties of topological insulator Bi2Se3 under pressure

The structural, elastic, electronic and thermodynamic properties of the rhombohedral topological insulator Bi₂Se₃ are investigated by the generalized gradient approximation (GGA) with the Wu–Cohen (WC) exchange-correlation functional. The calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA calculations indicate that Bi₂Se₃ is a 3D topological insulator with a band gap of 0.287 eV, which are well consistent with the experimental value of 0.3 eV. The pressure dependence of the elastic constants C_ij, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio σ of Bi₂Se₃ are also obtained successfully. The bulk modulus obtained from elastic constants is 53.5 GPa, which agrees well with the experimental value of 53 GPa. We also investigate the shear sound velocity V_S, longitudinal sound velocity V_L, and Debye temperature Θ_E from our elastic constants, as well as the thermodynamic properties from quasi-harmonic Debye model. We obtain that the heat capacity C_v and the thermal expansion coefficient α at 0 GPa and 300 K are 120.78 J mol^?1 K^?1 and 4.70 × 10^?5 K^?1, respectively.     

High-pressure optical studies on R-line fluorescence lifetime in Al2O3:V2+

The effect of high hydrostatic pressure (up to 10.3?GPa) at room temperature on fluorescence lifetime τ for R line (²E→⁴A₂ transition) in ruby Al₂O₃:V²⁺ was studied. The performed studies show the linear increase of τ with increasing pressure. At 10.3?GPa, τ is about 1.36 times higher than at ambient pressure. The obtained trend was explained by a model which considered the effect of pressure on τ through an induced change of line position, inter-ionic distance, compressibility, and molecular polarizability. A good agreement between the calculated and experimental values for τ was obtained.     

Structural stability and mechanical properties of Be3N2 under high pressure

Abstract

A theoretical investigations on the structural stability and mechanical properties of Be₃N₂ crystallising in α and β phases was performed using first-principles calculations based on density functional theory. The obtained ground state structure and mechanical properties are in excellent agreement with the available experimental and theoretical data. A full elastic tensor and crystal anisotropy of Be₃N₂ in two phases are determined in the wide pressure range. Results indicated that the two phases of Be₃N₂ are mechanically stable and strongly pressure dependent in the range of pressure from 0 to 80 GPa. The superior mechanical properties show that the two phases of Be₃N₂ are potential candidate structures to be the hard material. And the α-Be₃N₂ has better mechanical properties than β-Be₃N₂. By the calculated B/G ratio, it is predicted that both phases are intrinsically brittleness and strongly prone to ductility when the pressure is above 65.6 and 68.5 GPa, respectively. Additionally, the pressure-induced elastic anisotropy analysis indicates that the elastically anisotropic of Be₃N₂ in both phases is strengthening with increasing pressure, and strongly dependent on the propagation direction.     

Structural,elastic and mechanical properties of orthorhombic SrHfO3 under pressure from first-principles calculations

Structural, elastic and mechanical properties of orthorhombic SrHfO₃ under pressure have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. The calculated equilibrium lattice parameters and elastic constants of orthorhombic SrHfO₃ at zero pressure are in good agreement with the available experimental and calculational values. The lattice parameters, total enthalpy, elastic constants and mechanical stability of orthorhombic SrHfO₃ as a function of pressure were studied. With the increasing pressure, the lattice parameters and volume of orthorhombic SrHfO₃ decrease whereas the total enthalpy increases. Orthorhombic SrHfO₃ is mechanically stable with low pressure (<52.9 GPa) whereas that is mechanically instable with high pressure (>52.9 GPa). The bulk modulus, shear modulus, Young's modulus and mechanical anisotropy of orthorhombic SrHfO₃ as a function of pressure were analyzed. It is found that orthorhombic SrHfO₃ under pressure has larger bulk modulus, better ductility and less mechanical anisotropy than orthorhombic SrHfO₃ at 0 GPa.     

镱铒共掺Al2O3薄膜上转换机理及其温度特性

采用中频磁控溅射法制备了镱铒共掺Al₂O₃薄膜,铒镱掺杂浓度分别为0.3%,3.6%(摩尔分数,全文同).讨论了三价铒离子529nm和549nm光致发光的上转换机理.在291.8—573.3K温度区间测量了两绿上转换光谱荧光强度比的温度特性,拟合表达式为R=5.37exp(-738/T).366 K温度时灵敏度最大,为0.0039 K^-1.结果表明镱铒共掺Al₂O₃薄膜适合作为小型、高温和高灵敏的光学温度传感材料. 关键词： 2O₃薄膜')" href="#">镱铒共掺Al₂O₃薄膜 中频磁控溅射 上转换 荧光强度比     

Structural and elastic properties of LaTiO3 under pressure

We investigate the structural and elastic properties of LaTiO₃ by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are obtained. These properties in the equilibrium phase are well consistent with the available experimental data. The pressure dependence of the elastic constants, ductility, mechanical stabilities, sound velocity and Debye temperatures are investigated for the first time. From the ratio G/B, we conclude that LaTiO₃ is ductile at 0 GPa and becomes more ductile at high pressure. In addition, the anisotropy factors for every symmetry plane and axis as well as linear bulk modulus at diverse pressures have been obtained.     

Elastic and thermodynamic properties of CaB6 under pressure from first principles

The elastic and thermodynamic properties of CsCl-type structure CaB₆ under high pressure are investigated by first-principles calculations based on plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated lattice parameters of CaB₆ under zero pressure and zero temperature are in good agreement with the existing experimental data and other theoretical data. The pressure dependences of the elastic constants, bulk modulus B (GPa), and its pressure derivative B′, shear modulus G, Young's modulus E, elastic Debye temperature Θ_B, Zener's anisotropy parameter A, Poisson ratios σ, and Kleinmann parameter ζ are also presented. An analysis for the calculated elastic constants has been made to reveal the mechanical stability of CaB₆ up to 100 GPa. The thermodynamic properties of the CsCl-type structure CaB₆ are predicted using the quasi-harmonic Debye model. The pressure-volume-temperature (P-V-T) relationship, the variations of the heat capacity C_V, Debye temperature Θ_D, and the thermal expansion α with pressure P and temperature T, as well as the Grüneisen parameters γ are obtained systematically in the ranges of 0-100 GPa and 0-2000 K.     

First-principles study of mechanical stability and thermal properties of MNNi3 （M=Zn,Mg,Al） under pressure

The mechanical stability,elastic,and thermodynamic properties of the anti-perovskite superconductors MNNi 3（M=Zn,Mg,Al） are investigated by means of the first-principles calculations.The calculated structural parameters and elastic properties of MNNi 3 are in good agreement with the experimental and the other theoretical results.From the elastic constants under high pressure,we predict that ZnNNi 3,MgNNi 3,and AlNNi 3 are not stable at the pressures above 61.2 GPa,113.3 GPa,and 122.4 GPa,respectively.By employing the Debye model,the thermodynamic properties,such as the heat capacity and the thermal expansion coefficient,under pressures and at finite temperatures are also obtained successfully.     

Predictions of mechanical and thermodynamic properties of Mg17Al12 and Mg2Sn from first-principles calculations

Using first-principles calculations, we predict mechanical and thermodynamic properties of both Mg₁₇Al₁₂ and Mg₂Sn precipitates in Mg–Al–Sn alloys. The elastic properties including the polycrystalline bulk modulus, shear modulus, Young’s modulus, Lame’s coefficients and Poisson’s ratio of both Mg₁₇Al₁₂ and Mg₂Sn phases are determined with the Voigt–Reuss–Hill approximation. Our results of equilibrium lattice constants agree closely with previous experimental and other theoretical results. The ductility and brittleness of the two phases are characterized with the estimation from Cauchy pressure and the value of B/G. Mechanical anisotropy is characterized by the anisotropic factors and direction-dependent Young’s modulus. The higher Debye temperature of Mg₁₇Al₁₂ phase means that it has a higher thermal conductivity and strength of chemical bonding relative to Mg₂Sn. The anisotropic sound velocities also indicate the elastic anisotropies of both phase structures. Additionally, density of states and Mulliken population analysis are performed to reveal the bonding nature of both phases. The calculations associated with phonon properties indicate the dynamical stability of both phase structures. The temperature dependences of thermodynamic properties of the two phases are predicted via the quasi-harmonic approximation.     

First-principles study of the properties of Pmn21-B1–xAlxN

Abstract

The structural, mechanical, elastic anisotropic, thermodynamic and optoelectronic properties of Pmn2₁-B_1–xAl_xN are investigated using density functional theory (DFT) calculations. For BN and AlN, the lattice parameters, elastic constants and elastic modulus are found to be in agreement with others’ theoretical data. The absence of any imaginary phonon frequencies in the entire Brillouin zone confirms that Pmn2₁-B_1–xAl_xN alloys are dynamically stable. The vibration modes transfer from high frequency to low frequency with the increase of the component Al. All of Pmn2₁-B_1–xAl_xN (x = 0, 0.25, 0.50, 0.75, 1) behave in a brittle manner. Ternary BAlN alloys are more anisotropic than BN and AlN. The Debye temperature decreases with the increase of the component Al. At temperatures below 2000 K, the heat capacity of Pmn2₁-B_1–xAl_xN increases with the increase of the component Al. For B_0.5Al_0.5N, below the Fermi level, B p contributes more than Al p, whereas above the Fermi level, Al p contributes more than B p. With the increase of composition Al, B–N interactions become weaker and Al–N interactions become stronger, and the dielectric function, absorption and Raman intensity drift from high-frequency to low-frequency.     

First-principles calculations of structural and thermodynamic properties of Y 3Al5O12

The pseudo-potential plane-wave method using the generalized gradient approximation (GGA) within the framework of the density functional theory is applied to study the structural and thermodynamic properties of Y ₃Al₅O₁₂. The lattice constants and bulk modulus are calculated. They keep in good agreement with other theoretical data and experimental results. The quasi-harmonic Debye model, in which the phononic effects are considered, is applied to the study of the thermodynamic properties. The temperature effect on the structural parameters, bulk modulus, thermal expansion coefficient, specific heats and Debye temperatures in the whole range from 0 to 20 GPa and temperature range from 0 to 1500 K.     

Electronic structure,elastic and thermodynamic properties of α-phase Na3N under pressure from first principles

The structural, electronic, elastic and thermodynamic properties of α-phase Na₃N under pressure are investigated by performing first principles calculations within generalized gradient approximation. The elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio dependencies on pressure are also calculated. The thermodynamic properties of the α-phase Na₃N are calculated using the quasi-harmonic Debye model. The dependencies of the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameter on pressure and temperature are investigated systematically in the ranges of 0–1 GPa and 0–100 K.     

First-principles study of elastic and electronic properties of layered ternary nitride SrZrN2 under pressure

The structural, elastic, and electronic properties of SrZrN₂ under pressure up to 100?GPa have been carried out with first-principles calculations based on density functional theory. The calculated lattice parameters at 0?GPa and 0?K by using the GGA-PW91-ultrasoft method are in good agreement with the available experimental data and other previous theoretical calculations. The pressure dependence of the elastic constants and the elastic-dependent properties of SrZrN₂, such as bulk modulus B, shear modulus G, Young's modulus E, Debye temperature Θ, shear and longitudinal wave velocity V_S and V_L, are also successfully obtained. It is found that all elastic constants increase monotonically with pressure. When the pressure increases up to 140?GPa, the obtained elastic constants do not satisfy the mechanical stability criteria and a phase transition might has occurred. Moreover, the anisotropy of the directional-dependent Young's modulus and the linear compressibility under different pressures are analysed for the first time. Finally, the pressure dependence of the total and partial densities of states and the bonding property of SrZrN₂ are also investigated.     

A study on the formation and stability of quasicrystal in Al4Mn and Al6Cr

Abstract

The condition of the formation of quasicrystal in Al₄Mn and Al₆Cr under high static pressure has been investigated for the first time. I-phase and T-phase have been observed in electron diffraction experiment. The structures of Al₄Mn quenched at about 100 K/s are different under various pressure from 0.95GPa to 4.45GPa. The phase transition from I- and T-phase to crystal phase has also been investigated.     

Structural,elastic, electronic and optical properties of platinum-based superconductor SrPt3P under pressure: a first-principles study

The structural, elastic, electronic and optical properties of the platinum-based superconductor SrPt₃P under pressure are investigated by the generalized gradient approximation with the Perdew–Burke–Ernzerhof exchange-correlation functional in the framework of density-functional theory. The calculated structural parameters (a, c) and the primitive cell volume V of SrPt₃P at the ground state are in good agreement with the available experimental data and seem to be better than other calculated results. The pressure dependences of the elastic constants \mathop C\nolimits_{ij}, bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio σ of SrPt₃P are also obtained successfully. The computed elastic constants indicate that SrPt₃P is mechanically stable up to 100 GPa. The obtained B/G is 2.56 at the ground state, indicating that SrPt₃P behaves in a ductile manner. The ratio B/G also increases with growing pressures, indicating that the structure becomes more and more ductile. Even though SrPt₃P is an ionic-covalent crystal, the obtained density of states shows that it has metallic characteristic. These conclusions can be further demonstrated by analysing the charge and Mulliken population. In addition, we have investigated the dielectric function and the loss function. It is found that the dielectric function in (E||x, E||y) is isotropic, whereas the directions (E||x, E||z) are anisotropic; the effect of pressure on the loss function of the deep ultraviolet region gradually increases as the pressure increases.     

Theoretical predictions of the structural,mechanical and lattice dynamical properties of XW2 (X = Zr,Hf) Laves phases

We have investigated the structural, mechanical and lattice dynamical properties of ZrW₂ and HfW₂ compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group P6₃/mmc) and C36 (space group P6₃/mmc) phases using generalized gradient approximation within the plane-wave pseudo-potential density functional theory. We have found that ZrW₂ and HfW₂ in cubic C15 phase are the most stable among the considered phases. From calculated elastic constants, it is shown that all phases are mechanically stable according to the elastic stability criteria. The related mechanical properties, such as bulk, shear and Young moduli, Poisson’s ratio, Debye temperature and hardness have been also calculated. The results show that ZrW₂ and HfW₂ compounds are ductile in nature with respect to the B/G and Cauchy pressure analysis. The phonon dispersion curves, phonon density of states and some thermodynamic properties are computed and discussed exhaustively for considered phases.     

Lattice stabilities,mechanical and thermodynamic properties of Al_3Tm and Al_3Lu intermetallics under high pressure from first-principles calculations

The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1_2 structure Al_3Tm and Al_3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al_3Tm and A_3Lu keep their dynamical stabilities in L1_2 structure up to 100 GPa. The elastic properties and Debye temperatures for Al_3Tm and Al_3 Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the threedimensional(3D) curved surface of Young's modulus. The calculated results show that Al_3Tm and Al_3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al_3Tm and Al_3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.     

The pressure response of Raman active phonon modes of Tm3Al5O12

Abstract

We present the Raman spectrum of Tm₃Al₅O₁₂ single crystal and its pressure dependence for hydrostatic pressure up to 11GPa and room temperature. Tm₃Al₅O₁₂ belongs to the crystal family of rare earth garnets (Re₃A1₂(AlO₄)₃, Re: Gd, Tb, Dy, Er,…), which crystallize in the body-centered cubic lattice and contains eight molecular units in the conventional unit cell, Group theory predicts 25 Raman active modes for these compounds, while experimentally are observed 15 modes. As crystal volume decreases all Raman peaks exhibit pressure coefficients varying from 0.7 to 5.6cm^?1/ GPa. A large part of the vibrational spectra of these compounds could be explained taking into account the vibrational properties of molecular subunits, namely AlO₄.     

Properties of nanocrystalline Al–Cu–O films reactively sputtered by DC pulse dual magnetron

The article reports on the effect of the addition of copper in the Al₂O₃ film on its mechanical and optical properties. The Al–Cu–O films were reactively co-sputtered using DC pulse dual magnetron in a mixture of Ar + O₂. One magnetron was equipped with a pure Al target and the second magnetron with a composed Al/Cu target. The amount of Al and Cu in the Al–Cu–O film was controlled by the length of pulse at the Al/Cu target. The Al–Cu–O films with ≤16 at.% Cu were investigated in detail. The addition of Cu in Al₂O₃ film strongly influences its structure and mechanical properties. It is shown that (1) the structure of Al–Cu–O film gradually varies with increasing Cu content from γ-Al₂O₃ at 0 at.% Cu through (Al_8−2x,Cu_3x)O₁₂ nanocrystalline solid solution to CuAl₂O₄ spinel structure, (2) the Al–Cu–O films with ≥3 at.% Cu exhibit (i) relatively high hardness H increasing from ∼15 GPa to ∼20 GPa, (ii) enhanced elastic recovery W_e increasing from ∼67% to ∼76% with increasing Cu content from ∼5 to ∼16 at.% Cu and (iii) low values of Young's modulus E* satisfying the ratio H/E* > 0.1 at ≥5 at.% Cu, and (3) highly elastic Al–Cu–O films with H/E* > 0.1 exhibit enhanced resistance to cracking during indentation under high load.