Evidence of maximum in the melting curve of hydrogen at megabar pressures

Hydrogen at high pressures of ∼400 GPa might be in a zero-temperature liquid ground state (N. Ashcroft, J. Phys.: Condens. Matter A 12, 129 (2000), E. G. Brovrnan et al., Sov. Phys. JETP 35, 783 (1972)). If metallic hydrogen is liquid, the melting T _melt(P) line should possess a maximum. Here we report on the experimental evaluation of the melting curve of hydrogen in the megabar pressure range. The melting curve of hydrogen has been shown to reach a maximum with T _melt = 1050 ± 60 K at P = 106 GPa and the melting temperature of hydrogen decreases at higher pressures so that T _melt = 880 ± 50 K at P = 146 GPa. The data were acquired with the aid of a laser heating technique where diamond anvils were not deteriorated by the hot hydrogen. Our experimental observations are in agreement with the theoretical prediction of unusual behavior of the melted hydrogen [S. Bonev et al., Nature 481, 669 (2004)]. The article is published in the original.     

A quasi-classical trajectory study of the Cl + H<Subscript>2</Subscript> (D<Subscript>2</Subscript>) reaction on a new BW3 potential energy surface

Molecular reaction dynamics of Cl + H₂ (D₂) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method. Excitation functions, differential cross sections and angular distributions of HCl and DCl products have been calculated. The excitation functions of the Cl (²P_3/2) + n-H₂ and Cl(²P_3/2) + n-D₂ reactions are also studied. The results are compared with those of quasi-classical trajectory [M. Alagia et al.: Phys. Chem. Chem. Phys. 2 (2000); F. J. Aoiz et al.: J. Phys. Chem. 100 (1996)], quantum mechanical (QM) calculations [F. J. Aoiz et al.:J. Chem. Phys. 115 (2001)] and experimental data [S. H. Lee et al.: J. Chem. Phys. 110 (1999); F. Dong et al.: J. Chem. Phys. 115 (2001)]. Discussions are given to some new results.     

The electronic states in diamond

An account of a method of performing a priori tight-binding calculations on a crystal lattice of the diamond type is given. The method is a generalization of that of Cohan et al. [8]. Certain possible extensions of the method are discussed. New results for the electronic energy bands in diamond are presented in which the variation of the bands with the hybridization parameter of the initial bonding orbitals and the orbital exponent of the basic atomic orbitals is investigated.     

The determination of the lifetime of hot electrons in metals by time-resolved two-photon photoemission: the role of transport effects, virtual states, and transient excitons

Experience has shown that theoretically determined lifetimes of bulk states of hot electrons in real metals agree quantitatively with the experimental ones, if theory fully takes into account the crystal structure and many-body effects of the investigated metal, i.e., if the Dyson equation is solved at the ab initio level and the effective electron–electron interaction is determined beyond the plasmon-pole approximation. Therefore the hitherto invoked transport effect [Knoesel et al.: Phys. Rev. B 57, 12812 (1998)] does not seem to exist. In this paper we show that likewise neither virtual states [Hertel: et al. Phys. Rev. Lett. 76, 535 (1996)] nor damped band-gap states [Ogawa: et al.: Phys. Rev. B 55, 10869 (1997)] exist, but that the hitherto unexplained d-band catastrophe in Cu [Cu(111), Cu(110)] can be naturally resolved by the concept of the transient exciton. This is a new quasiparticle in metals, which owes its existence to the dynamical character of dielectric screening at the microscopic level. This means that excitons, though they do not exist under stationary conditions, can be observed under ultrafast experimental conditions. Received: 30 March 2000 / Accepted: 2 September 2000 / Published online: 12 October 2000     

Coexistence and Joint Measurability in Quantum Mechanics

This talk is a survey of the question of joint measurability of coexistent observables and it is based on the monograph Operational Quantum Physics (Busch et al., Springer-Verlag, Berlin, 1997) and on the papers (Lahti et al., Journal of Mathematical Physics 39, 6364–6371, 1998; Lahti and Pulmannova, Reports on Mathematical Physics 39, 339–351, 1997; 47, 199–212, 2001).     

Static compression of rare earth metal holmium to 282 GPa

ABSTRACT

The phase transitions and equation of state measurements were carried out on rare earth metal Holmium (Ho) to 282?GPa using toroidal diamond anvils thereby doubling the pressure range to which it has been studied previously. The first set of experiment employed standard beveled diamond anvils utilizing copper as an x-ray pressure standard to 217?GPa. The second set of experiment employed toroidal diamond anvils utilizing platinum as an x-ray pressure standard to 282?GPa. The recently proposed 16-atom orthorhombic structure (oF16) appeared to be stable between 103 and 282?GPa. The scaled axial ratio (c/a) shows a narrow range of variation of 1.58?±?0.05 for the five known crystalline phases of Ho to 282?GPa. The experimental equation of state of Ho is presented up to a threefold volume compression V/V_o?=?0.322.     

Thorium: Phase transformations and equation of state to 300 GPa

Abstract

Equation of state and phase transformations of thorium metal have been investigated to 300 GPa at 300 K in a diamond anvil cell using energy dispersive X-ray diffraction employing synchrotron source. Phase transformations in the 70–100 GPa range indicative of 5f-electron bonding are observed and thorium metal is isostructural with its 4f counterpart cerium at ultra high pressures. The measured static equation of state of thorium to 300GPa (volume fraction V/V _o = 0.40) at 300K is given. At high pressures, the sd to f electronic transfer has significant influence on the measured equation of state of thorium.     

Influence of heterogeneous chemical reactions on the slip velocity of an inhomogeneous multicomponent gaseous mixture

In constructing a theory of thermal diffusiophoresis of volatile aerosol particles it is necessary to have boundary conditions for the tangential velocity component which allow for the presence of heterogeneous chemical reactions. Conditions of this sort have been obtained by a number of authors [R. N. Gupta et al., Technical Papers, AIAA 22nd Aerospace Science Meeting, AIAA 19th Thermophysics Conference, New York (1985), pp. 465–490; D. V. Kul’ginov, Tech. Phys. 63, 940 (1993); A. V. Bogdanov et al., Preprint No. 1051, Fiz-Tekh. Inst. Akad. Nauk. SSSR, Leningrad (1986)]. The results of Gupta et al. are in the form of analytical expressions, but their computations actually used Maxwell’s method, which is of low accuracy. Kul’ginov et al. and Bogdanov et al. used the method of matched asymptotic expansions, which did not permit them to get simple analytical expressions. In the present paper the slip velocity is calculated by the Loyalka method. Analytical expressions are obtained for the slip coefficients, and the results of numerical calculations are presented. It is shown that in the presence of concentration gradients of the components of the gaseous mixture along the surface of an aerosol particle, the slip velocity can acquire new terms due to the change in the sticking coefficient along the catalytic surface. Expressions in final form are given for these terms. Zh. Tekh. Fiz. 67, 29–33 (May 1997)     

Nonradiative decay of the low-lying nuclear isomer 229m Th(3.5 eV) in a metal

A new nonradiative decay channel for the anomalously low-lying isomeric level 3/2⁺ (3.5±1.0 eV) of the ²²⁹Th nucleus in a metal via the conduction electrons is examined. The lifetime of the isomer in a metal is calculated. An explanation is given for the experimental results of S. B. Utter et al., Phys. Rev. Lett. 82, 505 (1999), where the optical radiation spectrum of the indicated isomer was investigated. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 6, 367–370 (25 September 1999)     

Interplay between elastic fields due to gravity and a partial dislocation for a hard-sphere crystal coherently grown under gravity: driving force for defect disappearance

We previously observed that an intrinsic staking fault shrunk through a glide of a Shockley partial dislocation terminating its lower end in a hard-sphere crystal under gravity coherently grown in ?001? by Monte Carlo simulations [Mori et al., Molec. Phys. 105, 1377 (2007)]; it was an answer to a one-decade long standing question why the stacking disorder in colloidal crystals reduced under gravity [Zhu et al., Nature 387, 883 (1997)]. Here, we present an elastic energy calculation; in addition to the self-energy of the partial dislocation [Mori et al., Prog. Theor. Phys. Suppl. 178, 33 (2009)] we calculate the cross-coupling term between elastic field due to gravity and that due to a Shockley partial dislocation. The cross-term is an increasing function of the linear dimension R over which the elastic field expands, showing that a driving force arises for the partial dislocation moving toward the upper boundary of a grain.     

Shrinking stacking fault through glide of the Shockley partial dislocation in hard-sphere crystal under gravity

Disappearance of a stacking fault in the hard-sphere crystal under gravity, such as reported by Zhuet al. [Nature 387, 883 (1997)], has successfully been demonstrated by Monte Carlo simulations. We previously found that a less ordered (or defective) crystal formed above a bottom ordered crystal under stepwise controlled gravity [Moriet al. J. Chem. Phys. 124, 174507 (2006)]. A defect in the upper defective region has been identified with a stacking fault for the (001) growth. We have looked at the shrinking of a stacking fault mediated by the motion of the Shockley partial dislocation; the Shockley partial dislocation terminating the lower end of the stacking fault glides. In addition, the presence of crystal strain, which cooperates with gravity to reduce stacking faults, has been observed.     

Semi-empirical lcao band structure calculation on the transition of diamond into the metallic state under pressure

The band structure for tetragonally distorted diamond is calculated by the Extended Hückel Theory. The indirect band gap of diamond shrinks with increasing strain and vanishes at e_zz = -0.17. This result is in very good agreement with high pressure experiments on diamond of Vereshchagin et al. as well as with theoretical results for the pressure-temperature phase diagram for diamond by Van Vechten.     

Reactions and stresses in polycrystalline diamond-metal and diamond-carbide compacts

Abstract

The kind of bonding phase has a significant influence on the microstructure and mechanical properties of diamond compacts. Microstructural studies of diamond with 5% wt. Ti and 5%wt. Tic (and also 30%wt. Tic) were carried out with a Transmission Electron Microscope. The TEM microstructural observations show differences between the metal and metal carbide bonding phase in diamond compacts. The mismatch of thermal expansion coefficients between diamond and the bonding metal or the compound induces significant internal stresses and may generate micro-cracks in polycrystalline diamond compacts. Twins and dislocations are the important details of microstructures in diamond crystals after HPHT sintering. They can appear as a result of residual stress relaxation. Results of measurements of residual stresses on a diamond compact surface by means of the “sin²ψ X-ray diffraction method are reported.     

A Categorical Approach to T1 Separation and the Product of State Property Systems

The category SP of state property systems and their morphisms was presentedby Aerts et al. In the present article I will present the functors which establishthe equivalence of this category SP and the category Cls of closure spaces andcontinuous maps. Aerts et al. and Van Steirteghem proved that T₀ closure spacescorrespond to 'state determined' state property systems. In this paper I will showthat T₁ closure spaces correspond to 'atomistic' state property systems. I alsouse the equivalence between the categories SP and Cls to construct the productof state property systems.     

Study of superconducting state parameters of amorphous metals by a pseudopotential theory

The theoretical computation of the superconducting state parameters (SSP) viz; electron-phonon coupling strength λ, Coulomb pseudopotential μ ^*, transition temperature T _c , isotope effect exponent α and effective interaction strength N _O V of some monovalent (Cu and Au), divalent (Ca, Sr, Ba, αHg, βHg and Ra) and polyvalent (Lu, Rh, Sc, Y, La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Ac, Th, Hf, Ru, Os, Ir, V, Ta, Pa, Cr, Mo, U, Re, Np and Pu) amorphous metals based on the different groups of the periodic table have been carried out for the first time using the well known Ashcroft’s empty core (EMC) model pseudopotential. Herein, we have employed five different types of local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) to study the exchange and correlation effects on the present investigations. A very strong influence of all the exchange and correlation functions have been observed in the present study. Our results are in fair agreement with documented theoretical as well as experimental data. A strong dependency of the SSP of amorphous metals on the valency Z was found.      

Higher-Order Effects Induced Optical Solitons in Fiber

In this paper, we study the existence conditions of the soliton solutions induced by considering the higher-order effects such as the third-order dispersion (TOD), self-steepening (SS), and self-frequency shift arising from stimulated Raman scattering (SRS) simultaneously in optical soliton communication. Based on the Jacobian expansion method, we successfully obtain bright and dark solitons. The results shows that the resultant inclusion is in agreement with Mollenauer et al. [Physical Review Letters 45 (1980) 1095] when the SRS is not considered; while when the SRS is considered, the existence conditions of the higher-order effects induced bright and dark solitons are not only quite different from those of the group velocity dispersion (GVD)-induced and self-phase modulation (SPM)-induced solitons, but also different from those of the TOD- and SS-induced solitons discussed by Mollenauer et al. [Physical Review Letters 45 (1980) 1095].     

An accurate,global, ab initio potential energy surface for the H+ 3 molecule

A new global, ground-state, Born-Oppenheimer surface is presented for the H⁺ ₃ system. The energy switching approach has been used to combine different functional forms for three different regimes: a spectroscopic expansion at low energy, a Sorbie-Murrell function at high energy and known long-range terms combined with accurate diatomic potentials at large separations. At low energies we have used the ultra high accuracy ab initio data of Cencek et al. (1998, J. chem. Phys., 108, 2831). At intermediate energy we have calculated 134 new ab initio energies using a high accuracy, explicitly correlated procedure. The ab initio data of Schinke et al. (1980, J. chem. Phys., 72, 3909) has been used to constrain the high energy region. Two fits are presented which differ somewhat in their behaviour at energies over 45 000 cm^?1 above the H⁺ ₃ minimum. Below this energy, the fits reproduce each set of ab initio data close to their intrinsic accuracy. The ground state surface should provide a suitable starting point for renewed studies of the near-threshold photodissociation spectrum originally reported by Carrington et al. (1982, Molec. Phys., 45, 753).     

An ab initio molecular orbital study comparing the bonding of the NH3 and the H2O in the monoammines and the monohydrates of main group and transition metal ions

It is common knowledge that some metal ions prefer to bond to nitrogen atoms, others prefer oxygen and others select sulfur, although the mechanistic origin of this behaviour is not well understood. To provide quantitative data that can illuminate this characteristic difference, we have been performing ab initio molecular orbital calculations on complexes of a wide variety of main group and transition metal ions with simple ligands. In this paper we concentrate on metal ion complexes of NH₃ and compare them with the corresponding complexes with H₂O (Trachtman et al., 1998, Inorg. Chem., 37, 4221). The results reported here show that for each metal ion the bonding to ammonia in monoammines is intrinsically stronger than that to water in monohydrates, but that the enthalpy of formation of the amine complexes has a greater sensitivity to the nature of the metal ion. For both mono- and divalent transition metal cations the ligand-field stabilization energy (LFSE) in the monoammine complexes is larger than that in the monohydrates, although the larger enthalpies of formation, ΔH ⁰ ₂₉₈, for the monoammines are due only in part to the larger LFSE values. The formation of both monoammines and monohydrates is accompanied by a transfer of charge from the ligand hydrogen atoms to the metal ion so that there is relatively little change in the net charge on the oxygen or nitrogen atoms. Hence the increased acidity of the ligand in the metal ion complex is not the result of net electron depletion of the atom that is directly bonded to the metal ion, but rather reflects weakening of the bond of that ligand atom to its proton (O-H or N-H). This characteristic is used by many enzymes to promote catalytic activity.     

Do moving basal dislocations in sapphire (α-Al2O3) have non-stoichiometric cores?

An idealized crystal structure for sapphire (α-Al₂O₃) (perfect oxygen hcp packing, flat cation planes perpendicular to [0 0 0 1]) has been used by Kronberg [Acta. Metall. 5 (1957)] and many others over the past 50 years to describe basal slip and basal twinning at the atomic level. However, it was recognized a decade ago [Bilde-Sørensen et al., Acta Mater. 44 2145 (1996); Pirouz et al., Acta Mater. 44 2153 (1996)] that the actual structure of sapphire allows much simpler atomic mechanisms to be postulated for basal slip and basal twinning. These models are supported by convincing arguments derived from chemical and structural considerations.

Recently, a climb-dissociated basal dislocation in the boundary of a manufactured bicrystal was observed by atomic resolution transmission electron microscopy [Shibata et al., Science 316 82 (2007)]. The images were interpreted as indicating non-stoichiometric charged dislocation cores and it was inferred that, during dislocation motion on the basal plane, the basal dislocations had to move according to a variant of Kronberg's mechanism. This conclusion is difficult to reconcile, with (i) the models based on the actual structure [Bilde-Sørensen et al., Acta Mater. 44 2145 (1996); Pirouz et al., Acta Mater. 44 2153 (1996)], (ii) weak beam TEM images [Lagerlöf et al., in Proceedings of the Electron Microscopy Society of America, edited by G.W. Baily (San Francisco Press, 1982), p.554], which contradict important implications of this variant of Kronberg's model, (iii) implications concerning dislocation motion in ionic materials, and (iv) the possibility that interface dislocations can be subject to entirely different constraints than apply to gliding lattice dislocations.