Abstract

HOJVAT DE TENDLER, R et al. Mg-Cu alloys: A Monte Carlo Simulation of structural and thermodynamic properties. An. Asoc. Quím. Argent. [online]. 2005, vol.93, n.1-3, pp.137-159. ISSN 0365-0375.

Different properties of Mg-Cu alloys have been studied by using Monte Carlo (MC) simulation and embedded-atom method (EAM) interatomic potentials. The interatomic potentials were derived by fitting to properties of crystalline phases. The pair distribution function g(r) has been calculated showing that a crystal, an amorphous solid, a supercooled liquid, or a liquid can be produced. The RSD (root mean square displacements) have been calculated for the same temperatures and compositions. The Radial Distribution Function (RDF) let us carried out structural analyses. We have been able to reproduce the experimentally measured structural properties of the liquid with potentials fitted to the solid state. The chemical potential is obtained from calculation and thermodynamic properties are derived. Examples studied are the free energy of mixing for liquid and solid alloys. The integral excess free energy, the thermodynamic activities and the activity factors of Mg and Cu were calculated. A good agreement with experimental results is obtained for the theoretical calculations.