Elastic constants of 2H-MoS2 and 2H-NbSe2 extracted from measured dispersion curves and linear compressibilities

Recent neutron data on the dispersion curves and X-ray measurements of the linear compressibilities of the 2H polytypes of MoS₂ and NbSe₂ have been used to obtain approximate values of the five independent elastic constants of these materials. In the case of NbSe₂ sufficient information is available to over-determine the elastic constants and the results are self consistent within estimated uncertainties, although the uncertainties are especially large for c₃₃ and c₁₁. Additional related considerations such as Debye temperatures and model calculations of c₃₃, and c₄₄ are also made. It is found that there is significant and unexplained disagreement between the value of the low temperature specific heat Debye temperature of NbSe₂ and the value determined on the basis of the elastic constants, but that the model predictions of c₃₃ and c₄₄ are in satisfactory agreement with the values extracted from the neutron data for both MoS₂, and NbSe₂.     

Brillouin scattering in ice and deuterated ice as a function of temperature

The elastic constants c₁₁, c₃₃, c₄₄ for ordinary ice and c₁₁ for D₂O ice between 12 and 250°K are deduced from light scattering Brillouin measurements for sound waves of wavevector q = 2.35 × 10⁵cm^?1. A range of temperature is found between 70 and 130°K where the elastic constants display an abnormal behaviour.     

Ultrasound studies of single crystal thulium in an applied magnetic field

The paper reports the first measurements of the single crystal elastic constants of the heavy rare earth metal thulium as a function of temperature and magnetic field. The constants were obtained from ultrasonic velocity measurements over a temperature range of 4.2–296 K and in applied magnetic fields of up to 5 T. The elastic constants; C₁₁, C₃₃, C₄₄ and C₆₆=(C₁₁–C₁₂)/2 were determined from the ultrasonic velocities. Anomalies in the elastic constants were observed at 58 K from the c-axis propagated shear wave measurements and at 55 K from the c-axis propagated longitudinal wave measurements. Significant softening of the elastic constants C₃₃ and C₄₄ was observed close to T_N. Application of a magnetic field (>2 T) along the c-axis direction induced further softening of the material. Electromagnetic acoustic transducers (EMATs) were also employed in addition to conventional piezoelectric quartz transducers. A marked increase in the EMATs acoustic coupling efficiency (generation and detection efficiency) occurred close to T_N.     

Lattice softening in K2Pt(CN)4Br0.3·3H2O

The temperature dependences of the elastic constants, c₁₁, c₃₃, c₄₄, and c₆₆, in KCP are described. In the temperature range 10–100 K softening is observed in c₄₄, while c₆₆ decreases almost linearly with decreasing temperature. These results indicate the presence of a new critical region.     

Elasticity and thermodynamic properties of RuB2 under pressure

First-principles calculations of the crystal structure and the elastic properties of RuB₂ 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 elastic constants c_ij, the aggregate elastic moduli (B, G, E), Poisson's ratio, and the elastic anisotropy with pressure have been investigated. Through the quasi-harmonic Debye model considering the phonon effects, the isothermal bulk modulus, the thermal expansions, Grüneisen parameters, and Debye temperatures depending on the temperature and pressure are obtained in the whole pressure range from 0 to 60 GPa and temperature range from 0 to 1100 K as well as compared to available data.     

Elastic properties of GaxIn1−xP semiconductor

A theoretical procedure is presented for the study of elastic properties of the ternary alloy Ga_xIn_1−xP. The calculations are based on the pseudopotential formalism in which local potential coupled with the virtual crystal approximation (VCA) is applied to evaluate elastic constants c₁₁, c₁₂ and c₄₄, bulk modulus, shear modulus, Young's modulus and Poisson's ratio for the entire range of the alloy composition x of the ternary alloy Ga_xIn_1−xP. The effect of compositional disorder is included. Our results for parent compounds are compared to experimental and other theoretical calculations and showed generally good agreement. The inclusion of compositional disorder increases values of all elastic constants. During the present study it is found that elastic constant c₁₁ is largely influenced by compositional disorder.     

Temperature and pressure derivatives of elastic constants in single crystal Au-47.5 at.% Cd near martensitic phase transformation

The behavior of the elastic properties and their pressure derivatives near the martensitic transformation β→β′ was determined from sound velocity measurements at a frequency of 10 MHz, on a single crystal of Au-47.5 at.% Cd.The transformation of the β phase to the martensitic β' phase was obtained from the anisotropic elastic constants c₁₁, c₄₄ and c′, and their pressure derivatives. The behaviour of c₁₁ and c₄₄ is normal as a function of temperature, while the variation of c′ is positive with temperature. Before the β→β′ phase change the value of c′ is very small and exhibits high elastic anisotropy. The small value of c′ and the anisotropy were explained according to the crystallographic mechanism of the martensitic transformation and the Zener theory of instability of the b.c.c. structure. The pressure derivatives of c′ are negative and the variation of $\text{d}\text{c}{}_{44}\text{d}\text{P}$ with temperature is anomalous. This behavior can be explained by the influence of pressure on the transformation temperature, and by the instability of the β phase. It was found that the elastic constants c′ determine the mechanism of the transformation. From the pressure derivatives of c₁₁, c₄₄ and c′ the Grüneisen parameters for different modes of vibration were calculated. For the c′ mode the values are negative, for the c₄₄ mode the variation of the parameter with temperature is negative. This anomalous behavior can be explained as due to the anisotropic softening of the atom bonding on the (110) planes of the cubic structure, as a consequence of the phase transformation mechanism.     

Elastic and electronic properties of YNi2B2C under pressure from first principles

The elastic and electronic structure properties of YNi₂B₂C under pressure are investigated by performing the generalized gradient approximation (GGA) and local density approximation (LDA) correction scheme in the frame of density functional theory (DFT). The pressure dependences of the normalized lattice parameters a/a₀ and c/c₀, the ratio c/a, and the normalized primitive volume V/V₀ of YNi₂B₂C are also obtained. The lattice constants and bulk modulus obtained are in agreement with the available experimental and other theoretical data. We have also studied the pressure dependences of elastic properties. It is found that, as pressure increases, the elastic constants C₁₁, C₃₃, C₆₆, C₁₂, and C₁₃ increase, the variation of elastic constant C₄₄ is not obvious. Moreover, our compressional and shear wave velocities V_L=6.99 km/s and V_S=3.67 km/s as well as the Debye temperature Θ=549.7 K at 0 GPa compare favorably with the available experimental data. The pressure dependences of band structures, energy gap and density of states are also investigated.     

The variation of elastic constants of nickel-iron single crystal alloys from 78.76 TO 300 K

The temperature dependences of the three independent adiabatic elastic stiffness coefficients c₁₁, C₁₂ and C₄₄ of four Ni-Fe single crystal alloys with compositions from 50 to 90 wt.% of Ni have been studied by the ultrasonic pulse superposition technique from 78.76 to 300 K. The elastic constants of the alloys exhibit normal temperature dependencies in the range of temperature investigated. A good fit of the experimental data to Lakkad's phenomenological model for the temperature dependence of elastic constants was obtained.     

Third-order elastic constants and pressure derivatives of the second-order elastic constants of β-tin

The second- and third-order elastic constants and pressure derivatives of second-order elastic constants of tetragonal β-tin have been obtained using the deformation theory. The strain energy density derived using the deformation theory is compared with the strain dependent lattice energy obtained from the elastic continuum model approximation to get the expressions for the second- and third-order elastic constants. Higher order elastic constants are a measure of the anharmonicity of a crystal lattice. The 12 non-vanishing third-order elastic constants and the six pressure derivatives of the second-order elastic constants in tetragonal β-tin are obtained in the present work and are compared with the available experimental values. The second-order elastic constant C₃₃ obtained in the present study is in reasonable agreement with the experimental values. The third-order elastic constants are generally one order of magnitude greater than the second-order elastic constants as expected of a crystalline solid. The third-order elastic constant C₃₃₃ is higher in magnitude than all other values. This shows a greater anharmonicity of β-tin along the c-axis direction of the crystal.     

Pressure-dependent structure,mechanical and thermodynamic properties of tetragonal AsTiZr arsenide: A density functional theory study

Recent discoveries of the novel properties of arsenides prompt us to theoretically predict the tetragonal AsTiZr ternary compound under pressure, in order to exploit new functional materials. The structure, elastic and thermodynamic properties of AsTiZr have been investigated under various pressures, based on density functional theory (DFT). For the sake of consistency, the approach of the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) was used. The calculated structural data at zero pressure are in good agreement with previous report. The dependence of relative changes of lattice parameters (a₀ and c₀) and volume V₀, elastic constants, bulk, shear and Young's modulus, and Debye temperature on pressure has been investigated. The thermodynamic properties like heat capacity C, enthalpy E, free energy F and entropy S with pressure are successfully obtained and discussed.     

Elastic properties and phonon dispersions of rhenium in hexagonal-close-packed structure under pressure from first principles

The elastic properties of the hexagonal-close-packed (hcp) structure rhenium (Re) and their behavior under pressure are investigated using the local density approximation (LDA) and the generalized gradient approximation (GGA). The obtained high pressure elastic constants are well consistent with previous theoretical date, while large discrepancies are found between theory and the high pressure experiments. The calculated isothermal bulk modulus B₀ (376 GPa for GGA and 389 GPa for LDA) and its initial pressure derivative (4.52 for LDA and 4.58 for GGA) compare favorably with the experimental values. Moreover, it is found that the value of c/a, B/G, Poisson's ratio, and B_c/B_a are virtually independent of pressure. We also performed calculation for phonon dispersions at high pressure. GGA in our calculation exhibits a same trend as the high pressure experimental curve.     

Elastic constants in RbI,determined by inelastic neutron scattering

Long-wavelength acoustic phonons have been studied in the whole (100)-plane of RbI at 295 K by means of inelastic neutron scattering. The raw data have been corrected for resolution effects taking into account the curvature of the dispersion surface and variations of the mode eigenvectors. The shifts of the neutron groups due to these resolution effects are discussed in detail. The analysis of the experimental results gives for the zero sound elastic constantsc ₁₁=28.15±0.5,c ₁₂=3.7±0.5 andc ₄₄=2.85±0.1 10¹⁰ dyn/cm². A comparison with first sound elastic constants taken from ultrasonic measurements yields significant differences between the high and low frequency elastic constantsc ₁₁ andc=(c ₁₁–c ₁₂)/2. The differences calculated from recent theories are in agreement with the experimental results for the elastic constantsc ₁₁,c ₄₄ andc, but not forc ₁₂. The dispersion surface in the (100)-plane is also shown for some out-of-symmetry data and compared with ultrasonic data as well as with theoretical results.Research supported by BMFT     

Temperature and pressure dependences of the properties and phase transition in paratellurite (TeO2: Ultrasonic,dielectric and Raman and Brillouin scattering results

The effects of temperature and pressure on the ultrasonic propagation properties, dielectric constants and the Raman and Brillouin spectra in paratellurite (TeO₂) were investigated with emphasis on the behavior in the vicinity of the newly-discovered, pressure-induced phase transition. The transition is found to be second-order and purely strain-induced, driven by a soft shear acoustic mode propagating along a <110〉 and polarized along a (110) crystal direction. Such pure-strain transitions were previously discussed by Anderson and Blount and the transition in paratellurite is the first observation of this kind of transition. No evidence was found for any coupling of the soft mode to any other acoustic or optic mode, although small anomalies associated with lattice strains accompanying the transition were observed in some of the elastic and dielectric constants. Analysis of the effective elastic constant C, governing the soft mode velocity indicates that, within experimental uncertainty, the transition can be described by mean-field theory. Although the apparent attenuation of the soft mode increased significantly near the transition, it is concluded that this effect is probably due to the fact that the phase and group velocities are not parallel rather than to intrinsic dissipative processes in the crystal. With the exception of C₄₄, the remaining elastic constants and Raman-active phonon frequencies displayed normal increases with pressure. No soft Raman-active modes were observed in either phase. The static dielectric constants ?₁ are large, due to the large electronic polarizability of TeO₂, and the anisotropy in ? results almost entirely from the anisotropy in the optical dielectric constants ?_∞. In the low pressure tetragonal phase both ?_a and ?_c exhibit normal temperature dependences and ?_c decreases with pressure; however, ?_a exhibits an anomalous increase with pressure. Temperature, pressure and uniaxial stress measurements are combined to evaluate the various contributions to the temperature and pressure dependences of ?. Combining the ? data with available i.r. measurements demonstrated that the generalized Lyddane-Sachs-Teller relation is well obeyed for TeO₂. Finally, the Szigetti effective charge ratios were determined for the lowest frequency IR-active modes. These ratios were found to be quite low, being 0.27 and 0.18 for the a-axis responses, respectively, indicating that the bonding is highly covalent.     

Structural and elastic properties of Ce2O3 under pressure from LDA+U method

We investigate the structural and elastic properties of hexagonal Ce₂O₃ under pressure using LDA+U scheme in the frame of density functional theory (DFT). The obtained lattice constants and bulk modulus agree well with the available experimental and other theoretical data. The pressure dependences of normalized lattice parameters a/a ₀ and c/c ₀, ratio c/a, and normalized primitive volume V/V ₀ of Ce₂O₃ are obtained. Moreover, the pressure dependences of elastic properties and three anisotropies of elastic waves of Ce₂O₃ are investigated for the first time. We find that the negative value of C ₄₄ is indicative of the structural instability of the hexagonal structure Ce₂O₃ at zero temperature and 30 GPa. Finally, the density of states (DOS) of Ce₂O₃ under pressure is investigated.     

Ferroelastic phase transition and anomalous elastic and thermal properties of betaine borate (CH3)3NCH2COO·H3BO3

The temperature and pressure derivatives of the elastic constants of orthorhombic betaine borate, (CH₃)₃NCH₂COO·H₃BO₃, have been determined by measuring temperature and stress induced shifts of resonance frequencies of thick plates at ca. 15 MHz in the range between 140 and 300 K and 0 and 3 kbar. The elastic ‘shear’ resistance c₄₄ exhibits a value as low as 0.0492×10¹⁰Nm^-2at 293 K. With decreasing temperature c₄₄ approaches zero at ca. 142.5 K, indicating an acoustic soft mode behaviour connected with a ferroelastic phase transition. The softening of c₄₄ is described in a good approximation by c₄₄(T)_p=0 =alogT/T₀ with a=0.0663×10¹⁰Nm^-2 and T₀ = 139.5 K. Further, c₄₄ decreases with increasing pressure according to the linear relation c₄₄(p)_{T=293 K} = 0.0492?0.184×10^-4p (p in bar, c₄₄ in 10¹⁰ Nm^-2). All other elastic constants show a quite normal temperature and pressure dependence. At 293 K the transition is induced by a pressure of 2.65 kbar. The transition temperature T_c depends linearly on pressure according to T_c = 142.5+0.0568 p (pinbar, T_cinK). Passing through the transition no discontinuous change of the lattice constants is observed. The three principal coefficients of thermal expansion and the pressure derivatives of the dielectric constants exhibit discontinuities at the transition. The transition is of strongly second order.     

Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures

The elastic constants and thermodynamic properties of Li₂O for high temperatures and pressures are calculated by the ab initio unrestricted Hartree-Fock (HF) linear combination of atomic orbital (LCAO) periodic approach. The lattice constant, elastic constants, Debye temperature, and thermal expansion coefficient obtained are in good agreement with the available experimental data and other theoretical results. It is found that at zero pressure the elastic constants C₁₁, C₁₂ and C₄₄, bulk modulus B and Debye temperature Θ_D decrease monotonically over the wide range of temperatures from 0 to 1100 K. When the temperature , C₁₂ approaches zero, consistently with the transition temperature 1200 K. However, with increasing pressure, they all increase monotonically and the anisotropy will weaken.     

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.     

Theoretical investigation of new type of ternary magnesium alloys AMgNi4 (A=Y,La, Ce,Pr and Nd)

New ternary magnesium alloys AMgNi₄ (A=Y, La, Ce, Pr and Nd) have been studied by First-Principles calculations within the generalized gradient approximation. The optimized structural parameters were in good agreement with the available experimental data. The calculated cohesive energies and formation enthalpies showed that these alloys had strong structural stability. Then the elastic constants C_ij of these AMgNi₄ alloys were calculated, and the bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν and anisotropy value A of polycrystalline materials were derived from the elastic constants, the related mechanical properties were further discussed. The electronic structures were also calculated to reveal the underlying mechanism for the structural stability and the elastic property.     

Brillouin and ultrasonic study of the temperature dependence of the elastic constants in NaCN

The temperature dependence of the elastic constants of NaCN has been studied by propagation of ultrasonic waves at 15 MHz and by Brillouin scattering at 3 GHz over the temperature range from 287K to 355K. c₄₄ is observed to soften linearly with temperature as the order-disorder phase transition at 284K is approached from above. The other elastic constants also soften, except for c₁₂ which stiffens. Considerable dispersion is seen in the values of c₄₄ obtained ultrasonically and by Brillouin scattering. Measurements of the temperature dependence of the density are also reported.