Crystal structure Stability Study by Molecular Dynamics Method with Variable Cell

In this paper, the crystal structure stability of metals irradiated by ion beam is investigated by molecular dynamics method with variable cell. The phase transformation process of copper, aluminum and silver metals under pressure are simulated. It is confirmed that for Cu, Ag, Al at normal conditions fcc structure is stable. In our three dimensional MD program, the leapfrog method is used and some of this difference scheme are duly revised. Through calculation, it is clear that present difference scheme spends less CPU time and occupies less storage units than both Euler-Cauchy and Runge-Kutta methods.