Molecular-Dynamic Computer Simulation Study of Structural and Transport Properties of Some Amorphous Alloys

Here we present the molecular-dynamics computer simulation for a few systems of Ni1−xPx (x=0.2,0.25), Fe1−xPx (x=0.24), and Fe1−xBx (x=0.15) to explore the dynamic phase transformation from liquid to amorphous state through rapid quenching and the structure of these alloys at atomic level. The truncated Morse potential has been used to model the interaction between the atoms. The results of computer simulation for the pair correlation function for these systems reveal some interesting features of the corresponding alloy going from the melt to amorphous state through fast cooling. Finally the analysis of Voronoy polyhedron statistic leads us to propose possible models for the structure at atomic level for these alloys in the amorphous state. For the Ni75P25 system it is also revealed that the metastable state depends on the method of preparation of the sample.