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DENSITY-FUNCTIONAL THEORY OF THE WATER LIQUID-VAPOR INTERFACE .2.

JOURNAL OF phys.CS-CONDENSED MATTER 1994年第26期6卷 4823-4842页

作者： YANG, B SULLIVAN, DE GRAY, CG Guelph-Waterloo Program for Graduate Work in Phys. Guelph Univ. Ont. Canada

An improvement of our previous extended mean-field theory of the liquid-vapour interface of water is described. This revision extends the range of validity of the theory to room temperature. The current theory is improved in three aspects: (1) the effective angle-averaged pair potential is obtained by the RAM (reference-averaged Mayer) function approximation, avoiding expansion in inverse powers of temperature;(2) die soft repulsive core of the TIP4P water model pair potential is treated accurately;and (3) the anisotropic interactions are represented by a higher-order (l = 5) multipole expansion. The current theory includes no adjustable parameters;the critical temperature T(c) is found to be 609 K. Detailed calculations are given for room temperature, where molecular-dynamics simulation results are available for comparison. A more detailed representation of the orientational distribution function is reported.

关键词： Phase interfaces

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EXPLICIT RESULTS FOR THE CORRELATION LENGTH OF THE FINITE-SIZED SPHERICAL MODEL OF FERROMAGNETISM

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JOURNAL OF phys.CS A-MATHEMATICAL AND GENERAL 1993年第23期26卷 6797-6806页

作者： ALLEN, S PATHRIA, RK Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Univ. Ont. Canada

We report explicit results for the zero-field correlation length, xi(T;L), of a spherical-model ferromagnet confined to geometry L(d-d') x infinity(d') (d > 2, d' less-than-or-equal-to 2) and subjected to 'twisted' boundary conditions. In the region of first-order phase transition ( T< T(c)), xi under 'twisted' boundary conditions obeys the same scaling law as under periodic boundary conditions, though with a different amplitude. In the 'core' region (T congruent-to T(c)), the scaling behaviour changes radically as one moves from one set of boundary conditions to the other affected greatly by the 'pinning' of the ground-state wavevector k0 of the system.

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PROPERTIES OF ION-BEAM ASSISTED, REACTIVELY EVAPORATED A-SI-H

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JOURNAL OF phys.CS-CONDENSED MATTER 1991年第34期3卷 6597-6604页

作者： ZHANG, S BRODIE, DE Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Campus Ont. Canada

Films of a-Si:H have been prepared in a vacuum deposition system both with and without the help of low energy ion beam bombardment. Water vapour was introduced into the system in order to determine how it is incorporated into the Si film and to observe the effects of the ion beam on this process. Silane was used as the feed gas for the ion source and the ion beam enabled the oxygen to form only the bridging configuration between Si atoms. Without the ion beam, three oxygen related absorption peaks are obtained in the infra-red spectrum. Water-free films of a-Si:H were prepared to investigate the effects of ion beam voltage, ion beam intensity and substrate temperature on the resulting film photoconductivity. These parameters are interrelated and a maximum in the photosensitivity is found for rather narrow ranges of these parameters.

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EVIDENCE OF SP-MIXING EFFECTS ON THERMODYNAMIC AND LATTICE-DYNAMIC PROPERTIES OF LI AND BE

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JOURNAL OF phys.CS F-METAL phys.CS 1987年第10期17卷 2007-2015页

作者： LI, DH MOORE, RA WANG, S Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Univ. Ont. Canada

It is shown that the generalised non-local model pseudopotential theory, developed recently, can be applied to the calculation of the thermodynamic properties of liquid metallic Li and Be in a fashion similar to its application to the transition metals. The corrections to the effective ionic interaction attributed to one-body plus two-body terms are much less important than those from the three-body plus higher-body terms. In analogy to sd-mixing in the transition metals, the latter are interpreted as arising from sp-mixing effects. These corrections have relatively similar magnitudes in the calculation of the phonon spectra of Li and Be and the latter corrections are required to yield reasonable agreement with observation. Finally, the Be results vindicate the phys.cal interpretation.

关键词： LITHIUM AND ALLOYS

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FINITE-SIZE SCALING FOR A RELATIVISTIC BOSE-GAS IN AN EINSTEIN UNIVERSE

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JOURNAL OF phys.CS A-MATHEMATICAL AND GENERAL 1987年第18期20卷 6357-6370页

作者： SINGH, S PATHRIA, RK Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Univ. Ont. Canada

The scaling hypothesis on the 'singular' part of the free-energy density of a finite system is examined in the context of a relativistic Bose gas confined to an Einstein universe of radius R. Finite-size effects in the various thermodynamic properties of the system, such as the free energy, the specific heat, the isothermal compressibility and the condensate density, are predicted in the regions of both first-order (T

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HIGH-ORDER PERTURBATIVE EFFECTS IN LIQUID METALLIC BINARY-ALLOYS

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JOURNAL OF phys.CS F-METAL phys.CS 1986年第12期16卷 2007-2015页

作者： LI, XR WANG, S Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Univ. Ont. Canada

The generalised model potential theory, developed recently for liquid sp-type metals, is extended to the variational calculation of the Helmholtz free energy for the alloys of these metals. Hence, model potentials, which include the usual high-order pseudopotential perturbation (HOPP) effects, are obtained for use in alloy calculations. Thesese model potentials are applied to first-principles calculations of thermodynamic quantities and electrical resistivities for some typical liquid metallic binary alloys. The results thus obtained are found to be in reasonable agreement with observation. When compared with the results obtained using the usual low-order pseudopotential perturbation theory, they indicate that HOPP effects become extremely important in the case of the heat of mixing for any metallic binary alloy, whereas for some other properties these effects are essential only for those metallic alloys in which charge transfer is significant.

关键词： LIQUID METALS

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VARIATIONAL CALCULATION OF HELMHOLTZ FREE-ENERGIES WITH APPLICATIONS TO THE SP-TYPE LIQUID-METALS

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JOURNAL OF phys.CS F-METAL phys.CS 1986年第3期16卷 309-321页

作者： LI, DH LI, XR WANG, S Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Univ. Ont. Canada

The authors' recently suggested approach (1984) for calculating the Helmholtz free energy, including the usual high-order pseudopotential perturbation corrections for the nearly-free-electron-like liquid metals, is critically examined and is now improved so as to be applicable in principle to any sp-type disordered metal in its liquid phase. It appears that the mean atomic volume, the packing density parameter and the related thermal quantities can now be predicted from first principles with reasonable accuracy by the presently described variational thermodynamic calculation for nearly all the sp-type liquid metals.

关键词： LIQUID METALS

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BOSE-EINSTEIN CONDENSATION IN AN EINSTEIN UNIVERSE

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JOURNAL OF phys.CS A-MATHEMATICAL AND GENERAL 1984年第15期17卷 2983-2994页

作者： SINGH, S PATHRIA, RK Guelph-Waterloo Program for Graduate Work in Phys. Waterloo Univ. Ont. Canada

Taking into account the possibility of particle-antiparticle pair production, the authors have investigated the onset of Bose-Einstein condensation in an ideal relativistic Bose gas confined to an Einstein universe. Through an extensive use of the Poisson summation formula, they have carried out an explicit evaluation of the summations-over-states appearing in the problem, to derive rigorously the condensate fraction, rho0/ rho , and the specific heat at constant volume, crho, of the system as smooth functions of temperature-from T>or=Tcdown to T=0K. A detailed asymptotic analysis of the growth of the condensate and of the specific-heat maximum is then carried out and, in each case, finite-size corrections to the standard bulk results are obtained in explicit terms. Special cases of the non-relativistic and extreme relativistic versions of the model are examined at some length and, wherever possible, a comparison is made with the findings of the previous authors.

关键词： EINSTEIN UNIVERSE condensates Bose-Einstein condensation Explicit pair production Writers ISOCHORIC boson systems Specific heat

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