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Atomic transport properties in barium oxide using a Tersoff potential

S. SENTURK DALGIC1, O. OZGEC1,*

Affiliation

  1. Department of Physics, Trakya University, 22040, Edirne, Turkey

Abstract

We present a theoretical study of transport properties in barium oxide, by a three body potential of Tersoff. The structural properties are also predicted by Variational Hypernetted Chain (VMHNC) liquid state theory. The dynamic and atomic transport properties of BaO have been studied with the viscoelastic model approximation to compute both single-particle and collective time-dependent properties. The mean-square displacement, the velocity autocorrelation function and the intermediate scattering functions have calculated and then used to compute the diffusion constant at different temperatures. There are no experimental values of the diffusion coefficients for BaO, but the values calculated our results by several independent routes are mutually consistent. For comparison, the calculations are also performed using the rigid ion model potentials..

Keywords

Semi–empirical potentials, BaO, Tersoff Potential, Diffusion coefficients.

Submitted at: Nov. 14, 2006
Accepted at: June 15, 2007

Citation

S. SENTURK DALGIC, O. OZGEC, Atomic transport properties in barium oxide using a Tersoff potential, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 6, pp. 1715-1718 (2007)