Abstract

URRUTIA BANUELOS, E.  and  POSADA AMARILLAS, A.. Efecto de la temperatura en las propiedades estructurales y dinámicas de Ag líquida: un estudio con dinámica molecular. Rev. mex. fis. [online]. 2004, vol.50, n.1, pp.53-59. ISSN 0035-001X.

In this work we studied the temperature-induced changes in the structural and dynamical properties of liquid Ag using molecular dynamics (DM) computer simulation. The atomic interactions are modeled through a semiempirical potential function which incorporates n-body effects and is based on the second moments approximation of the density of states of a tight-binding Hamiltonian. The caloric curve was used to calculate the latent heat of fusion and the pair distribution function, g(r), was calculated from a set of atomic configurations collected at several time-steps. The dynamical properties are studied through the velocity autocorrelation function and the mean-square displacement. The self-diffusion coefficient and its behavior with the temperature, obtained from our simulations, shows the typical behavior of the simple liquids. Our results are compared to available experimental data.

Keywords : Computer simulation; latent heat of fusion; structure; dynamic; liquid Ag; high temperature.