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    The calculations of the pair distribution functions for fluid argon using structural diffusion model
    (Natl Inst Optoelectronics, 2002) Dalgiç, S
    We have used the Structural Diffusion Models (SDM) to calculate the pair distribution function, for fluid argon, A general recipe is developed for analysing structural data by such models. First, we analyse fluid argon in terms of the local Structural Diffusion Model (SDM1). The SDM parameters obtained by constrained optimization describe the dependence of the pair distribution on density and temperature. Second, we use an extended version of the model (SDM2) and it enables us to obtain a refined fitting through a built in contraction function f(r). A simple choice for f(r) in the model expression of g(r), applied the two dense lattices, gives an improved fit for high densities. The best results are obtained with the hcp lattice.
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    The effective pair potential calculations of molten NaCl and AgI
    (Natl Inst Optoelectronics, 2003) Dalgiç, S
    In this work, we have calculated effective pair potentials for different Z values of molten NaCl and AgI. We used the Huggins-Mayer potential form parametrised by Fumi and Tosi for NaCl and the Vashishta-Rahman potential form for AgI. The interionic interactions in this last system have been modelled with the use of a semi-empirical rigid ion potential based on the functional form originally proposed by Vashishta and Rahman in 1978. The results show excellent agreement with those reported in other works.
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    Orbital free ab initio molecular dynamics study of expanded liquid Cs
    (Elsevier Science Bv, 1999) Gómez, S; González, LE; González, DJ; Stott, MJ; Dalgiç, S; Silbert, M
    Orbital free ab initio molecular dynamics is applied to study the static structure and some dynamic properties of liquid Cs at several states along the liquid-vapour coexistence line. Two different kinetic energy functionals are used, namely, the Thomas-Fermi-von Weizsacker functional and a simplified average density one, and the comparison with experimental data favours the latter, especially at high temperatures. We also show that the approximation of the electron density by a superposition of pseudatomic densities is poor at high temperatures, while acceptable near the triple point. However, the pseudoatom density predicted by linear response theory appears to be too diffuse even close to the triple point. (C) 1999 Elsevier Science B.V. All rights reserved.
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    Structural calculations for amorphous systems using structural diffusion model
    (Natl Inst Optoelectronics, 2001) Dalgiç, S; Dalgiç, S; Talip, N; Oruç, I
    We present the results of calculations of the structure factor S(k) and the pair distribution function g(r) for amorphous Iron, Cobalt and Nickel using Structural Diffusion Model (SDM). With the choice of local lattice structure made in this work, the agreement between the calculated and experimental S(k) and g(r) is reasonably good. We suggest that the most promising procedure to choose the local lattice for Structural Diffusion Model calculation of the amorphous systems studied in this work is to start with the fee crystallographic unit cell.