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Öğe Liquid structure of some rare-earth metals using an analytic pair potential(Natl Inst Optoelectronics, 2001) Dalgic, SS; Dalgic, S; Sengul, S; Celtek, M; Tezgor, GThe analytical Pettifor-Ward (PW) pair potential with the Ashcroft empty core model for the pseudopotential is employed to obtain structural properties of some liquid rare-earth metals. The liquid structure is calculated using the variational modified hypernetted chain (VMHNC) approximation. Recently proposed the modified Harrison model potential (MH) of Karmakar and Joarder has been calculated using the PW pair potentials for s electron contribution for comparison. A good agreement with the experimental data for structural properties has been found. However, VMHNC calculations using MH potential fail to yield reasonable results if one used Karmakar's data set.Öğe Structural properties of liquid K-Te alloys(Natl Inst Optoelectronics, 2005) Tezgor, G; Dalgic, SS; Domekeli, UThe structure of K-Te liquid alloys at two different stoichiometric compositions was determined using the effective pair potentials based on the modified analytic embedded atom method (MAEAM) with the Variational Modified Hypernetted Chain (VMHNC) liquid state theory. The MAEAM potential functions are fitted to both solid and liquid state properties for only pure liquid metals. A new effective pair potential form based on the MAEAM has been proposed for the best possible structural properties of these alloys, The partial pair correlation functions for the K0.12Te0.88 at T = 723 K and equiatomic KTe at 770 K have been obtained. The results are in reasonably good agreement with experiments and MD results.Öğe Structure of liquid alikaline earth metals and metal alloys using a new transferable local pseudopotential(Natl Inst Optoelectronics, 2003) Kes, H; Dalgic, SS; Dalgic, S; Tezgor, GIn this work, we have obtained the structural properties of liquid Ca, Sr and Ba near their melting points using the thermodynamically self consistent liquid state theory, the variational modified hypernetted chain (VMHNC) approximation with the effective pair potentials which are derived from the second order perturbation theory using the recently proposed transferable electron-ion potential of Fiolhais and co-workers. One has been noted that this potential is non realistic for the alkaline earths (Ca, Sr, Ba) because of the strongly nonlocal character. In this work, it has been shown that the computed structure factors and pair distribution functions near their melting points are in good agreement with experimental data. It has been also applied to the liquid alloys to predict the pair interactions and the partial structure factors by taking Li-Ba. as a model alloy, The structural properties of Li-Ba alloys are presented for different concentrations by comparing with experimental data.Öğe Transferable pair potentials for liquid iron, cobalt and nickel(Taylor & Francis Ltd, 2002) Dalgic, SS; Dalgic, S; Tezgor, GEffective inter-ionic pair potentials for liquid iron, cobalt and nickel are derived from second order pseudopotential perturbation theory with the transferable electron-ion potential of Fiolhais and co-workers which was originally developed for the solid state. The liquid structure is obtained by the thermodynamically self consistent liquid state theory, the variational modified hypernetted chain (VMHNC) approximation. It has been found that the calculated structural properties at the investigated thermodynamic states just above the melting point agree well with experiment. In this work we have determined the parameters of liquids Fe, Co and Ni for the universal choice of the evanescent core pseudopotentials of Fiolhais'. We have shown that this pseudopotential is transferable to the liquid state if used this parameterisation.
