A Molecular Dynamics Study of the Static Structure, Thermodynamic and Transport Properties of Liquid Iron Using the Modified Analytic Embedded Atom Method

Authors : Serap Şentürk DALGIÇ, İbrahim KOÇOĞLU

Pages : 295-302

View : 17 | Download : 9

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Using the modified analytic embedded atom method insert ignore into journalissuearticles values(MAEAM);, we have carried out molecular dynamics insert ignore into journalissuearticles values(MD); simulation to compute structure,thermodynamic and transport properties of liquid iron. The Foiles type effective pair potential based on the MAEAM potential functions proposed by Quyang and co-workers are shown to predict the pair distribution function well near its melting. The calculated thermodynamic properties such as, the internal energy, Helmholtz free energy and entropy are in a good agreement with experimental data. The results for the computed self-diffusion coefficients are in reasonable agreement with experiments and other works.
Keywords : liquid iron, modified analytic embedded atom method, molecular dynamics