S. SENTURK DALGIC^1,* , S. SENGUL¹

Abstract

We present the results of molecular dynamics (MD) simulations of liquid GeSe alloy near melting point using an effective pair potential based on modified analytic embedded atom method (MAEAM). The potential functions of MAEAM are parameterized by fitting to both solid and liquid state properties of pure Ge and Se. MD simulations have been performed to investigate the structure and the dynamical properties of liquid GeSe alloy. We have compared the total structure factor and pair correlation function, obtained in the MD simulations to the results of self consistent integral equation theory of Variational Modified Hypernetted Chain (VMHNC), experiment and other MD results. To describe the atomic dynamics in l- GeSe, we calculate the diffusion coefficient D which is directly related to the mean square atomic displacement. Viscosity of the liquid alloy is estimated by Stokes-Einstein formula. On the other hand, the MD results of dynamics in l-GeSe are compared with those obtained by the viscoelastic theory of fluids. The collective dynamic properties such as the intermediate scattering function and the dynamic structure factor have determined. We have analyzed the behaviour of self dynamic-structure factor computed in the frame of the viscoelastic model..

Keywords

Liquid GeSe Alloys, Structure, Modified Analytic Embedded Atom Method.

Submitted at: July 3, 2007
Accepted at: Oct. 15, 2007

Citation

S. SENTURK DALGIC, S. SENGUL, Molecular dynamics simulations of liquid GeSe alloy: the first application of Modified Analytic Embedded Atom Method (MAEAM), Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 10, pp. 3028-3034 (2007)

• Download Fulltext
• Downloads: 8 (from 7 distinct Internet Addresses ).

• Scientometry
• Fast publication
• Old Site

• journals@inoe.ro
• (+40) 021-457 57 58
• (+40) 021-457 45 22
• 409 Atomistilor Str.
  077125 Magurele,
  Ilfov, Romania