Study of high-pressure phase transition of CeTe and EuTe through three-body interaction potential approach

The high pressure phase transition of lanthanum monotellurides having NaCl-type (B₁) structure have been studied using three-body interaction potential (TBIP) approach. The potential model consists of long-range Coulombic, three-body interaction forces, short-range overlap repulsive forces operative up to next nearest neighbor ions, van der Walls interactions and zero point energy effects. To understand the effect of pressure on elastic constant and their combinations, they have also been studied. The Born stability criterion was also found to be fulfiled in the present study. Our calculated results of phase transitions, volume collapses and elastic behavior of these monotellurides are found to be close to the experimental results. This shows that the inclusion of three-body interaction effects makes the present model suitable for high-pressure studies.     

High pressure structural phase transition in uranium monochalcogenides

The pressure induced phase transition in uranium monochalcogenides, UX (X = S, Se, and Te) is studied by two-body potential approach. It is found that US, USe and UTe undergo a structural phase transition from NaCl (B1) type to CsCl (B2) type at 78.5, 21 and 9.5 GPa, respectively, which is in good agreement with the recent experimental data. In addition, second-order elastic constants (SOECs) (C ₁₁, C ₁₂ and C ₁₄) have been calculated which can be used to establish the nature of the forces in these materials. The present study shows that the considered two-body potential model can be used to predict the phase transition pressure in UX compounds provided the strength and hardness parameters in B1 and B2 phases are different.     

Recent study of nanomaterials prepared by inert gas condensation using ultra high vacuum chamber

The ultra high vacuum chamber was developed in the Department of Nuclear Physics, University of Madras with the funding from DST, India. This UHV chamber is used to prepare nanocrystalline materials by inert gas condensation technique (IGCT). Nanocrystalline materials such as PbF₂, Mn²⁺-doped PbF₂, Sn-doped In₂O₃ (ITO), ZnO, Al₂O₃, Ag₂O, CdO, CuO, ZnSe:ZnO etc., were prepared by this technique and characterized. Results of some of these materials will be presented in this paper. In solid-state²⁰⁷Pb NMR on PbF₂ a separate signal due to the presence of grain boundary has been observed. The structural phase transition pressure during the phase transformation from the cubic phase to orthorhombic phase under high pressure shows an increase with the decrease in grain size. Presence of electronic centres in nanocrystalline PbF₂ is observed from Raman studies and the same has been confirmed by photoluminescence studies. Al₂O₃ was prepared and⁵⁶Fe ions were implanted. After implantation segregation of⁵⁶Fe ions was examined by SEM. The oxidation properties of ITO were studied by HRTEM. As against the expectation of oxide coating on individual nanograins of In-Sn alloy, ITO nanograins grew into faceted nanograins on heat treatment in air and O₂ atmosphere. The growth of ITO under O₂ atmosphere showed pentagon symmetry. The PMN was initially prepared by solid-state reaction. Further, this PMN relaxor material will be used to convert into nanocrystalline PMN by IGCT with sputtering and will be studied     

Phase transition,structural, mechanical and thermal properties of erbium pnictides under pressure

In this article, we have investigated the high-pressure structural phase transition of erbium pnictides (ErX; X?=?N, P and As). An extended interaction potential model has been developed (including the zero-point energy effect in three-body interaction potential model). Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses have been predicted successfully. The elastic constants, their combinations and pressure derivatives are also reported. The pressure behaviour of elastic constants, bulk modulus and shear modulus have been presented and discussed. Moreover, the thermophysical properties such as molecular force constant (f), infrared absorption frequency (υ ₀), Debye temperature (θ _D) and Grunneisen parameter (γ) have also been predicted.     

Host dependent thermal stability and frequency upconversion of Er^3＋-doped heavy metal oxyfluoride germanate glasses

The upconversion properties of Er^3＋-doped heavy metal oxyfluoride germanate glasses under 975 nm excitation have been investigated. The intense green （551 and 529 nm） and relatively weak red （657 nm） emissions corresponding to the transitions ^4S3/2→^4I15/2, ^2H11/2→^4 I15/2 and ^4F9/2 →^4I15/2, respectively, were simultaneously observed at room temperature. The content of PbF2 has an important influence on the upconversion luminescence emission. With increasing content of PbF2, the intensities of green （529 nm） and red （657 nm） emissions increase slightly, while the green emission （551 nm） increases markedly. These results suggest that PbF2 has an influence on the green （551 nm） emission more than on the green （529 nm） and red （657 nm） emissions.     

Ultrasonic phonon behavior near the pressure-induced cubic-to-orthorhombic transformation in PbF2

Measurements have been made of the transit times τ of pulses of 30 MHz longitudinal and transverse ultrasonic waves in PbF₂ at room temperature using hydrostatic pressures up to where the irreversible cubic-to-orthorthombic transformation occurs (near 4 kbar). Above 3 kbar 1/τ no longer increased linearly with pressure and exhibited some time dependence at fixed pressures before echo disappearance. The elastic stiffness moduli showed no significant softening before the transformation began. Length, mass density, and X-ray measurements on samples after they had been returned to 1 bar confirmed that milky white regions in them were orthorhombic but filled with defects.     

Host dependent frequency upconversion of Er-doped oxyfluoride germanate glasses

Er³⁺-doped oxyfluoride germanate glasses have been synthesized by the conventional melting and quenching method. The Judd-Ofelt intensity parameters were calculated based on the Judd-Ofelt theory and absorption spectra measurements. With the substitution of PbF₂ for PbO, the Ω₂ parameter decreases, while the Ω₆ parameter increases. These change trends indicate that fluoride anions come to coordinate erbium cations and the covalency of the Er-O bond decreases. Structural and thermal stability properties were obtained by Raman spectra and differential thermal analysis, indicating that PbF₂ plays an important role in the formation of glass network and has an important influence on the maximum phonon energy and thermal stability of host glasses. Intense green and red emissions centered at 525, 546, and 657 nm, corresponding to the transitions ²H_11/2→⁴I_15/2, ⁴S_3/2→⁴I_15/2, and ⁴F_9/2→⁴I_15/2, respectively, were simultaneously observed at room temperature. With increasing PbF₂ content, the intensity of red (657 nm) emissions increases significantly, while that of the green (525 and 546 nm) emission increases slightly. The results indicate that PbF₂ has more influence on the red (657 nm) emission than the green (525 and 546 nm) emissions in oxyfluoride germanate glasses. The possible upconversion luminescence mechanisms have also been estimated and discussed.     

Electronic structure of lead (II) fluoride and lead (II) chloride crystals

The method of complete neglect of differential overlap was used to calculate the electronic structure of α PbF₂, β PbF₂, and PbCl₂ crystals which form the basic matrices for the synthesis of new superionic conductors. It was shown that the electronic subsystem is fairly stable on transition from the high-symmetry β PbF₂ crystal to the low-symmetry α PbF₂. The electronic structure of the cotunnite crystal PbCl₂ was calculated for the first time. Fiz. Tverd. Tela (St. Petersburg) 40, 235–236 (February 1998)     

Analysis of anharmonic and thermoelastic properties of non-centrosymmetric crystals

In the present paper an analytical potential form is used for overlap repulsive energy, derived by Harrison from quantum mechanical considerations, along with the composite effect of three-body forces and intersublattice displacement. The short-range overlap parameters in Harrison's potential form have direct correlation with the valence state energies for outermost electrons. The potential model is applied to calculate the third and fourth order elastic constants, first and second pressure derivatives of second order elastic constants, Grüneisen parameter and its volume dependence, Anderson parameter, and thermal expansion coefficient for three non-centrosymmetric crystals, viz. CaF₂, SrF₂ and BaF₂. The calculated values of various physical quantities are found to be in good agreement with experimental data.The authors are grateful to Dr. Mansour Khalef, the Head of Physics Department, TNRC, Tajura (Tripoli) for the facilities and encouragements.     

Pressure-induced phase transition and stability of EuO and EuS with NaCl structure

We have predicted the phase transition pressures and corresponding relative volume changes of EuO and EuS having NaCl-type structure under high pressure using three-body interaction potential (TBIP) approach. In addition, the conditions for relative stability in terms of modified Born criterion has been checked. Our calculated results of phase transitions, volume collapses and elastic behaviour of these compounds are found to be close to the experimental results. This shows that the inclusion of three-body interaction effects makes the present model suitable for high pressure studies.      

Valence force field theory, elastic, acoustic and thermodynamic properties and a potential function of TeO2 glass

A short survey has been made on the extensive work that is being done on the pressure derivatives of the second order elastic constants (SOEC) to ascertain various properties of substances. Hence an attempt has been made to correlate the pressure derivatives to some properties of the substances. Thus some equations have been derived to correlate the Grüneisen parameter which is evaluated from Schofield's equations and Bhatia-Singh's (BS) parameters. They have been used to compute the longitudinal (γ_g^L) and transverse (γ_g^T) Grüneisen constants. γ_g^L calculated by different methods agree well with experiment. γ_g^T obtained from BS parameters gives rather higher value while Schofield's equations give results in agreement with experiment. The DeLaunay-Nath-Smith (DNS) equation has been used to derive a relation to compute γ_g^el (elastic). A method has been extended to calculate the third order elastic constants (TOEC) and it is found to give excellent values of TOECs in agreement with experiment. The absorption band position of TeO₂ has been predicted to occur at 276 cm⁻¹. The phonon dispersion curves have been calculated through BS equations for TeO₂. Several other properties of TeO₂ have been computed such as thermal Grüneisen parameter γ_g^th, its pressure derivatives (γ_g^th)′≡(dγ_g^th/dP), the pressure variation of bulk modulus C₁≡(dK_T/dP)_T and its pressure derivatives that is (dC₁/dP)_T which is in turn related to (γ_g^th)′, the heat capacity at constant volume C_V, and the second Grüneisen constant Q. In some cases we calculated these quantities by different methods and the agreement between them is good. Besides we evaluated δ_T^AG the Anderson Grüneisen parameter. Another important aspect of the present investigations is the formulation of the potential function (PF) of TeO₂ from which we calculated SOECs and these are found to be in excellent agreement with experiment. All other properties mentioned already have also been calculated through the use of the newly formulated PF and the calculated values obtained through various other equations are in good agreement with those obtained from PF. According to valence force field (VFF) all atomic forces can be resolved into bond bending β and bond stretching α forces. It is shown that TeO₂ does not satisfy Martins unity rule. Hence it is concluded that there is an effective dynamic charge on Te in TeO₂. Using the experimental elastic constants the bond bending force β and bond stretching force α and also their pressure derivatives have been evaluated. In addition the reststrauhlen optic frequency ω has been calculated. A self consistent check has been made by evaluating C₄₄ through the calculated values of α and β.     

Über Fabry-Perot-Verspiegelungen aus dielektrischen Vielfachschichten für den Spektralbereich von 2350 bis 20000 Å

The production and the performance of dielectric multilayer mirrors for Fabry-Perot interferometers from 20000 Å to 2350 Å are described. Details of the evaporation apparatus and techniques are given. The optical data — reflection factor, absorption factor and flatness — are represented graphically and discussed. For all wavelength cryolite served as low refractive material. The high refractive materials used were ZnS for wavelengths from the infrared to λ>4100 Å, Sb₂O₃ for λ between 4200 Å and 3200 Å and PbF₂ for the shorter wavelengths to λ=2350 Å. For PbF₂ an exciton-band at 2190 Å has been found.     

Effect of hydrostatic pressure on the elastic properties of some rare earth-iron laves phase compounds

The pressure dependence of the Young's and shear moduli of RFe₂ (R = Sm, Gd, Tb, Dy, Ho and Er) has been determined at room temperature in the pressure range between 0 and 1 GPa The elastic moduli of GdFe₂, DyFe₂, HoFe₂ and ErFe₂ show a moderate increase with increasing hydrostatic pressure However, the elastic moduli of SmFe₂ and TbFe₂ exhibit an initially drastic increase followed by a high, and linear, pressure dependence From the pressure and temperature derivatives of the elastic moduli of these RFe₂ Laves phase compounds the equations of state and the Gruneisen parameters have been derived The variation of the elastic properties with hydrostatic pressure is compared with the effect of magnetic fields The anomalous behavior of SmFe₂ and TbFe₂ is discussed.     

Elastic constants and anisotropy of RuB2 under pressure

The structural, elastic constants and anisotropy of RuB2 under pressure are investigated by first-principles calcula-tions based on the plane wave pseudopotential density functional theory method within the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation. The results accord well with the available experimental and other theoretical data. The elastic constants, elastic anisotropy, and Debye temperature Θ as a function of pressure are presented. It is concluded that RuB2 is brittle in nature at low pressure, whereas it becomes ductile at higher pressures. An analysis for the calculated elastic constant has been made to reveal the mechanical stability of RuB2 up to 100 GPa.     

A polymerization-depolymerization model for generation of contractile force during bacterial cell division

We have investigated the pressure-induced phase transition of NiO and other structural properties using three-body potential approach. NiO undergoes phase transition from B1 (rocksalt) to B2 (CsCl) structure associated with a sudden collapse in volume showing first-order phase transition. A theoretical study of high pressure phase transition and elastic behaviour in transition metal compounds using a three-body potential caused by the electron shell deformation of the overlapping ion was carried out. The phase transition pressure and other properties predicted by our model is closer to the phase transition pressure predicted by Eto et al.      

Structural and elastic properties of KBr at high pressure and high temperature

To study phase transition and elastic properties at high pressures and high temperatures, we have developed a realistic interaction potential model (RIPZ_pe) including temperature effects. This model is completely suitable for explaining the inter-atomic interaction involved at high temperature and high pressure as it includes the three-body interaction (TBI) and zero point energy effects. The phase transition of KBr crystal at high pressure and high temperatures including the TBI is done for the first time. We have estimated the phase transition pressures, volume collapses and elastic behaviour at various high pressure and high temperatures by RIPZ_pe approach and the results found are well suited with available experimental data.     

中子物质中的3PF2态超流性和微观三体核力效应

利用Brueckner-Hartree-Fock(BHF)和BCS理论方法，计算了纯中子物质中处于³PF₂态的中子对关联能隙，特别是研究并讨论了微观三体核力对³PF₂态中子超流性强弱的影响. 结果表明：三体核力显著地增强了中子物质中³PF₂态中子超流性；当采用BHF单粒子能谱时，三体核力导致相应的对关联能隙峰值由0.22MeV增大到0.50MeV. 关键词： 中子物质 3PF₂超流性')" href="#">³PF₂超流性 三体核力 BCS理论     

Ab-initio simulation of elastic constants for some ceramic materials

Athermal elasticity for some ceramic materials (α-Al₂O₃, SiC (α and β phases), TiO₂ (rutile and anatase), hexagonal AlN and TiB₂, cubic BN and CaF₂, and monoclinic ZrO₂) have been investigated via density functional theory. Energy-volume equation-of-state computations to obtain the zero pressure equilibrium volume and bulk modulus as well as computations of the full elastic constant tensor of these ceramics at the experimental zero pressure volume have been performed. The present results for the single crystal elasticity are in good agreement with experiments both for the aggregate properties (bulk and shear modulus) and the elastic anisotropy. In contrast, a considerable discrepancy for the zero pressure bulk modulus of some ceramics evaluated from the energy-volume fit to the computational zero pressure volume has been observed.     

Anomalies in the specific heat of PbF2

We have measured the heat capacity, C_p, of PbF₂ between 400 K and 800 K using a cubic, fluorite-structure, crystal as well as material recovered in the orthorhombic form at room temperature after a fluorite-structure crystal had been pressurized to 4.5 kbar. C_p of each behaved normally up to somewhat above 600 K. However C_p of the recovered material revealed that orthorhombic PbF₂ undergoes a sharp, endothermic, nonreversible transition at T = 633 K, which seems to be a transformation back to the cubic fluorite structure. The C_p of each sample exhibited a λ-like anomaly in the temperature range where a transition to the superionic state is known to occur in cubic PbF₂, thus confirming the second order nature suggested for the transition.