Investigation of therm odynamic properties of Ni nanoclusters based o n Molecular D ynamics Simulations

We present an a pproach for the constant-pressure molecular dynamics simulation. This appro ach is especially designed for finite systems, for which no periodic boundary condition applies. Molecular dynamics, MD, simul ation for Ni nanoclusters is used to calculate their p-v-T data for the temperature r ange ۲۰۰ K ơ T ơ ۴۰۰ K, and pressures up to ۶۰۰ kbar

کلیدواژه ها:

Molecular-dynami cs ، Nickel nanocluster ، Equation of state ، Bulk modulus ،