Molecular dynamic simulation of thermodynamic equilibrium establishment in nickel

摘要

This work is devoted to the molecular dynamic simulation of heat action on a metal sample consisting of nickel atoms. For the decision of this problem a continuous mathematical model based on equations of the Newton classical mechanics and a numerical method with the Verlet scheme; are used a parallel algorithm is proposed that is implemented within the MPI and OpenMP technologies. The developed program was used for the investigation the process of establishing thermodynamic equilibrium for nickel atoms at heating the sample up to the specified temperature. In the numerical experiment, both the optimal parameters of the calculation procedure and the physical parameters of the simulated process have been determined. The obtained numerical results are in good agreement with the known theoretical and experimental data.