Molecular dynamics study of stable and undercooled liquid zirconium based on MEAM interatomic potential

Large scale molecular dynamics simulations with two different embedded atom method (MEAM) potentials are applied to investigate the structural and dynamic properties of stable and undercooled liquid zirconium. Simulation shows that MEAM model of zirconium constructed on the basis of a bcc structure is more successful than the MEAM model in the framework of an hcp structure in predicting the structural properties of liquid zirconium. We report calculated values of the melting point, self-diffusion coefficient, mean square displacement, pair correlation function and bond angle distribution function. The short range order (SRO) in the stable and undercooled liquid is also examined. We analyze the three-dimensional SRO by the means of a Common Neighbours Analysis. The simulated properties of liquid zirconium are compared with experimental data available and first principle molecular dynamics results. Comparisons show reasonable agreement between the Simulated results from MEAM model based on the basis of a bcc structure and experimental data. (C) 2009 Elsevier B.V. All rights reserved.