ATOMIC STRUCTURE OF CLUSTERS ZIRCONIUM ZrN MOLECULAR DYNAMICS SIMULATION

Abstract

Various isomers of free clusters of zirconium ZrN (N=4÷15) were studied. The results were obtained using molecular dynamics simulation and many-body Clery and Rosato interaction potential. The average length and the binding energy, the coordination number and the frequency of occurrence of various isomers were calculated.

Keywords

• clusters of zirconium
• classical molecular dynamics
• many-body potential
• atomic structure