Pressure derivatives of bulk and shear modulus of rare gas solids

Expressions for the isothermal bulk and shear modulus and also their first and second order pressure derivatives for rare gas solids are derived by a simple method considering the different interactions i.e. modified variable induce dipoles, short range overlap repulsion and the vibrational contribution. The derived relations for dK_T/dP, dC_S/dP, dC′₄₄/dP, d²K_T/dP², d²C_S/dP² and d²C′₄₄/dP² are used to compute the numerical values of these constants at P=0 for Ne, Ar, Kr and Xe.     

Investigation of radiation resistance of fullerenes under irradiation with fast neutrons

Fullerenes C₆₀ and C₇₀ synthesized by the electric arc method and fractionated (purity grades of 99.99 and 99.90 wt %, respectively) were irradiated in a solid phase in the WWR-M reactor (Konstantinov Petersburg Nuclear Physics Institute, National Research Centre “Kurchatov Institute,” Gatchina, Russia) with the aim of determining the survivability in the range of fast neutron fluences Φ = 4 × 10¹⁵?3 × 10¹⁷ n/cm². The irradiated samples were dissolved in carbon disulfide, and intact fullerenes were extracted. With an increase in the fluence, their weight fraction in the samples S(Φ), a measure of radiation resistance of molecules, decreased, to a first approximation, exponentially: S(Φ) = exp(?Φ/Φ _D ). The estimated characteristic fluences were Φ _D = 2.4 × 10¹⁷ and 4.0 × 10¹⁷ n/cm² for C₆₀ and C₇₀, respectively.     

A quantum-chemical study of intermediates of the 1O2 photogeneration sensitized by buckminsterfullerene and accompanying photochemical reactions

The intermediates of hypothetical photochemical reactions that accompany the quenching of the ³C ₆₀ ^* triplet state by triplet oxygen are studied by the (U)PBE0 quantum-chemical method. The diradical C₆₀-O-O formed from ³O₂ and photoexcited buckminsterfullerene ³C ₆₀ ^* is characterized by a negative binding energy ?1.11 eV (with respect to C₆₀ and ³O₂), the singlet-triplet splitting ΔE _ST of 0.07 eV, and the dipole moment of 3.2 D at the equilibrium internuclear separations 1.522 Å (CO) and 1.294 Å (OO). Its decay produces ¹O₂. The formation of a dioxetane circle lowers the energy by 0.8 eV. The ground-state energy of diketone C₅₈(C=O)₂ is 2.0 eV lower than the energy of C₆₀-O-O. The metastable centrosymmetric diradical C₆₀-C₆₀, formed upon ineffective light absorption by clusters (C₆₀)_N, has a single interpolyhedral C-C bond (1.657 Å). Its triplet state T ₁ lies 0.16 eV higher than the S ₁ singlet. The S ₁ → S ₀ relaxation leads to the formation of a stable C₆₀-C₆₀ dimer with a shorter (1.584 Å) bis-single exothermic (+0.24 eV) bond of polyhedra. The photoexcited C₆₀-C₆₀ dimer is able to form isomeric metastable diradicals C₆₀-C₆₀-O-O.     

Anisotropic characteristics of the kraichnan direct cascade in two-dimensional hydrodynamic turbulence

The statistical characteristics of the Kraichnan direct cascade for two-dimensional hydrodynamic turbulence are numerically studied (with spatial resolution 8192 × 8192) in the presence of pumping and viscous-like damping. It is shown that quasi-shocks of vorticity and their Fourier partnerships in the form of jets introduce an essential influence in turbulence leading to strong angular dependencies for correlation functions. The energy distribution as a function of modulus k for each angle in the inertial interval has the Kraichnan behavior, ~k ^–4, and simultaneously a strong dependence on angles. However, angle average provides with a high accuracy the Kraichnan turbulence spectrum E _k = C _Kη^2/3k^–3, where η is the enstrophy flux and the Kraichnan constant C _K ? 1.3, in correspondence with the previous simulations. Familiar situation takes place for third-order velocity structure function S ₃ ^L which, as for the isotropic turbulence, gives the same scaling with respect to the separation length R and η, S ₃ ^L = C ₃ηR ³, but the average over the angles and time differs from its isotropic value.     

Anomalous reduced sound velocity of multiferroic TbMn2O5

The anomalous reduced sound velocity of multiferroic TbMn₂O₅ (TMO) has been studied using Green's function technique. To achieve this aim, the anharmonic phonon-phonon interaction and the spin-phonon interaction were used. It was shown that the reduced velocity of sound of TMO exhibits a kink at the ferroelectric phase transition temperature T_C. This can be explained as an effect of vanishing ferroelectric ordering above T_C. It was found that the reduced sound velocity increases with increasing V⁽³⁾ (the third-order atomic force constants of the anharmonic phonons) in the interval T?<?T_C, whereas the reduced sound velocity remains unchanged in the interval T_C?<?T?<?T_N. It was also found that the reduced sound velocity increases with the increase of V⁽⁴⁾ (the fourth-order atomic force constants of the anharmonic phonons) in the interval T?<?T_N. In addition, the ferroelectric phase transition temperature T_C decreases when V⁽⁴⁾ increases in the interval T?<?T_N. Those theoretical results are in agreement with the experimental data.     

Compensation temperature of 3d mixed ferro-ferrimagnetic ternary alloy

In this study, we have considered the three dimensional mixed ferro-ferrimagnetic ternary alloy model of the type AB_pC_1-p where the A and X (X=B or C) ions are alternately connected and have different Ising spins S^A=3/2, S^B=1 and S^C=5/2, respectively. We have investigated the dependence of the critical and compensation temperatures of the model on concentration and interaction parameters by using MC simulation method. We have shown that the behavior of the critical temperature and the existence of compensation points strongly depend on interaction and concentration parameters. In particular, we have found that the critical temperature of the model is independent on concentration of different types of spins at a special interaction value and the model has one or two compensation temperature points in a certain range of values of the concentration of the different spins.     

Energy transfer between Eu3+ ions in a lattice with two different crystallographic sites: Y2O3:Eu3+, Gd2O3:Eu3+ and Eu2O3

The Eu³⁺ ion occupies two different crystallographic sites in (Y_1−xEu_x)₂O₃ and (Gd_1−xEu_x)₂O₃, with site symmetry S₆ and C₂. Energy transfer over more than 7 Å occurs from Eu³⁺ (S₆) ions to Eu³⁺ (C₂) ions. This is shown to be a direct one-phonon assisted process, in combination with a one-site resonant two-phonon assisted process at higher temperatures. For x = 1 there is energy migration over the Eu³⁺ (C₂) sublattice to quenching impurities. The presence of cooperative absorption points to superexchange interaction between the Eu³⁺ ions.     

Double magnetic entropy change peaks and high refrigerant capacity in Gd1-xHoxNi compounds in the melt-spun form

Gd_1-xHo_xNi melt-spun ribbons were fabricated by a single-roller melt spinning method. All the compounds crystallize in an orthorhombic CrB-type structure. The Curie temperature (T_C) was tuned between 46 and 99 K by varying the concentration of Gd and Ho. A spin reorientation (SRO) transition is observed around 13 K. Different from T_C, the SRO transition temperature is almost invariable for all compounds. Two peaks of magnetic entropy change (ΔS_M) were found. One at the higher temperature range was originated from the paramagnet-ferromagnet phase transition and the other at the lower temperature range was caused by the SRO transition. The maximum of ΔS_M around T_C is almost same. The other maximum of ΔS_M around SRO transition, however, had significantly positive relationship with x. It reached a maximum about 8.2 J kg⁻¹ K⁻¹ for x = 0.8. Thus double large ΔS_M peaks were obtained in Gd_1-xHo_xNi melt-spun ribbons with the high Ho concentration. And the refrigerant capacity power reached a maximum of 622 J kg⁻¹ for x = 0.6. Gd_1-xHo_xNi ribbons could be good candidate for magnetic refrigerant working in the low temperature especially near the liquid nitrogen temperature range.     

Infrared and Raman spectra of cyclo octasulphur oxide (S8O)

The infrared spectrum (200–4000 cm^?1) and the laser Raman spectrum (10–1400 cm^?1) of S₈O are reported. The observed bands are compared with those of S₈ and SOCl₂ and a tentative assignment is given in accordance with the molecular symmetry C₈.     

On the mixed valence of the chromium ions in the noncollinear ferrimagnetic spinels Mn1−xCuxCr2S4 (Where x = 0.85, 0.90, 0.95)

For the polycrystalline samples of Mn_1?xCu_xCr₂S₄ (x = 0.85, 0.90, 0.95) the magnetization was measured in the temperature range between 77 K and the Curie temperature, T_C, using a magnetic balance (Faraday's method) and pulsed magnetic fields up to 2.0 T. The magnetic susceptibility was measured between T_C and about 600 K. The Curie temperatures were obtained using the kink point method.In the temperature range between 4.2 and 77 K the magnetization was measured in stationary magnetic fields up to 14 T. The data indicate a noncollinear ferrimagnetic structure. The compounds under investigation can be treated as CuCr₂S₄ slightly doped with Mn, with a valence distribution Mn²⁺_1?xCu¹⁺_xCr³⁺_2?xCr⁴⁺_xS^2?₄.     

Phase transitions and colossal magnetoresistance in CuVxCr1−x S2 layered disulfides

New substances CuV_xCr_1?x S₂ are synthesized in which colossal magnetoresistance (T _C = 95 K, δ_H = ?60%, H = 7 kOe), as well as the sequence of phase transitions with change in the conduction type and magnetic order, is observed as temperature is varied. The change found in the magnetic and electric properties of the CuV_xCr_1?x S₂ compounds may be a consequence of a specific disintegration into Cu⁺Cr³⁺S₂ and Cu²⁺Cr²⁺S₂ and a change in the concentration relation between these electronic phases in the substance bulk.     

Raman studies of (Fe,V)3S4 solid solution

Raman scattering of Fe_xV_3-xS₄ with 0?x?2 has been studied. The observed spectra of V₃S₄, one of the end members of this solid solution, have been assigned to the Raman active lattice modes based on the C_2h³ space group symmetry. On the basis of the results obtained for V₃S₄, the nature of the metal-metal interactions and the site distributions of Fe atoms in (Fe, V)₃S₄ have been discussed.     

Quantum Bundle Description of Quantum Projective Spaces

We realise Heckenberger and Kolb??s canonical calculus on quantum projective (N ? 1)-space C _q [C p ^N?1] as the restriction of a distinguished quotient of the standard bicovariant calculus for the quantum special unitary group C _q [SU _N ]. We introduce a calculus on the quantum sphere C _q [S ^2N?1] in the same way. With respect to these choices of calculi, we present C _q [C p ^N?1] as the base space of two different quantum principal bundles, one with total space C _q [SU _N ], and the other with total space C _q [S ^2N?1]. We go on to give C _q [C p ^N?1] the structure of a quantum framed manifold. More specifically, we describe the module of one-forms of Heckenberger and Kolb??s calculus as an associated vector bundle to the principal bundle with total space C _q [SU _N ]. Finally, we construct strong connections for both bundles.     

Electron band structure of α-ZnIn2S4 and related polytypes

Pseudopotential calculations have been carried out for the α, β and γ polytypic forms of the layer semiconductor ZnIn₂S₄, respectively, corresponding to space groups C⁵_3v, C¹_3v and D³_3d. The required form factors are consistent with those used in our previous calculations for ZnS and CdIn₂S₄. The band structure of the α phase, the only one up to now for which optical data are available, compares quite satisfyingly with very recent photoemission and reflectivity experimental data. The computed band structures of the β and γ phases are very alike; on the contrary, interesting differences exist between these structures and the α phase which could easily be verified by experimental investigations.     

High resolution infrared spectrum of 13CS2 between 250 and 430 cm−1

The high resolution infrared spectrum of ¹³CS₂ between 250 and 430 cm^?1 has been studied with a Fourier transform spectrometer at a resolution of about 0.010 cm^?1. The following bands are analyzed: the bending fundamental 01¹0←00⁰0 of ¹³C³²S₂ and the associated “hot” bands 02²0←01¹0, 02⁰0←01¹0, 03³0←02²0, 03¹0←02⁰0, 03¹0←02²0, 11¹0←10⁰0, the difference band 10⁰0←01¹0 of ¹³C³²S₂, and the bending fundamental 01¹0←00⁰0 of ³²S¹³C³⁴S. The polynomial fits were used in the analyses. The rotational constants B and D together with the vibrational term values have been derived for the states involved. The l-type doubling constant q has been obtained for the Π-states 01¹0, 11¹0, and 03¹0 of ¹³C³²S₂.     

Magnetism and the magnetocaloric effect in PrMn1.6Fe0.4Ge2

The magnetic and magnetocaloric properties of PrMn_1.6Fe_0.4Ge₂around the ferromagnetic transitions T _C ^inter ~ 230 K and T _C ^Pr ~ 30 K have been investigated by magnetisation, ⁵⁷Fe Mössbauer spectroscopy and electron paramagnetic resonance (EPR) measurements over the temperature range 5–300 K. The broad peaks in magnetic entropy around T_C ^inter (intralayer antiferromagnetism of the Mn sublattice to canted ferromagnetism) and T_C ^Pr (onset of ferromagnetic order of Pr sublattice in addition to ferromagnetically ordered Mn sublattice) are typical of second order transitions with maximum entropy values of -ΔS _M ~ 2.0 J/kg K and -ΔS _M ~ 2.2 J/kg K respectively for ΔB = 0–6 T. The EPR signal around T = 48 K of g value g ~ 0.8 is consistent with paramagnetic free ion Pr^3?+?. Below T_C ^Pr ~ 30 K the g value increases steadily to g ~ 2.5 at 8 K as saturation of the Pr^3?+? ion is approached. The EPR measurements indicate additional effects in this system below T ~ 20 K with the appearance of EPR signals of low g value g ~ 0.6.     

Closed geodesics on Riemannian manifolds via the heat flow

The main topic discussed in this paper is the following question: Given a Riemannian manifold M and a closed C¹ curve f: S¹ → M does there exist a (unique) solution of the heat equation ?_tf_t = τ(f_t) defined for all t ≧ 0 which is continuous at t = 0 along with its first S¹-derivative and which coincides with f at t = 0.     

Spectra of carbon disulphide in the 3400–4400 cm−1 region by Fourier transform spectroscopy

Fourier transform spectra have been recorded for carbon disulphide (CS₂) in the region between 3400 cm^?1 and 4400 cm^?1. A data analysis has determined new molecular constants: 14 bands were observed for the main isotopic form ¹²C³²S₂, two bands for the isotopomer ¹²C³²S³⁴S and one each for ¹²C³²S³³S and ¹³C³²S₂.     

Lewis number effects on laminar and turbulent expanding flames of NH3/H2/air mixtures at elevated pressures

This study clarifies the effects of Lewis number (Le) on laminar and turbulent expanding flames of NH₃/H₂/air mixtures. The laminar burning velocity (S_L) and turbulent burning velocity (S_T) were measured using a medium-scale, fan-stirred combustion chamber with ammonia/hydrogen molar ratio (NH₃/H₂) of 50/50 and 80/20 under the maximum pressures of 5 atm. The lean laminar flame with NH₃/H₂ = 50/50 is significantly accelerated by the diffusional–thermal instability, which dominated the trend of S_T,c=0.1 with the equivalence ratio (ϕ). The lean normalized turbulent burning velocity (S_T/S_L) increases with the decrease of hydrogen content due to the weakening effects of S_L. However, the S_T/S_L reaches peak with hydrogen volumetric content less than 20% due to effects made by diffusional–thermal instability than S_L did. The turbulent flame of NH₃/H₂/air mixtures is characterized by self-similar acceleration propagation, and propagation with Le < 1 is faster. A modified correlation considering the effects of Le was proposed, as (d<r>/dt)/σS_L = 0.118(Re_T,flameLe⁻²)^0.57, which was able to predict not only the self-similar propagation of NH₃/H₂/air but also the previous syngas/air flames. The Kobayashi correlations modified by three kinds of Le power exponents were used to clarify the effects of Le by comparing their fitting parameters and predictive powers on experimental data and literature data. Similar pre-factors, power exponents and the goodness of fit (R²) were obtained with Le ranging from 0.58 to 1.62, which suggested that the determination of Le power exponent had no significant effect on the prediction accuracy of the S_T/S_L trend with data of Le near unity. This might be attributed to the fact that the variation ranges of the dimensionless number that characterizes the experimental conditions is much larger than that of the Le.     

Excitation of Jπ=2+ resonances in 24Mg by the 23Na(p, 12C)12C reaction

Angular distributions of the ²³Na(p, ¹²C_g.s.)¹²C_g.s. reaction were measured at energies on top of resonance-like structures or close to them in the range E_p=8−18 MeV and were analysed using parametrized S-matrix elements. Partial cross sections proceeding through compound nuclear states of ²⁴Mg with various spin J were derived. In was found that the resulting cross sections for J=2 exhibit correlated structures with the “fissioning resonances” recently observed by the ¹²C(¹²C, λ₀) and ²⁴Mg(α, α') ¹²C_g.s + ¹²C_g.s. reactions.