3D molecular dynamic simulation of thermodynamic equilibrium problem for heated nickel

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This work is devoted to molecular dynamic modeling of the thermal impact processes on the metal sample consisting of nickel atoms. For the solution of this problem, a continuous mathematical model on the basis of the classical Newton mechanics equations has been used; a numerical method based on the Verlet scheme has been chosen; a parallel algorithm has been offered, and its realization within the MPI and OpenMP technologies has been executed. By means of the developed parallel program, the investigation of thermodynamic equilibrium of nickel atoms’ system under the conditions of heating a sample to desired temperature has been executed. In numerical experiments both optimum parameters of calculation procedure and physical parameters of analyzed process have been defined. The obtained numerical results are well corresponding to known theoretical and experimental data.

Keywords: molecular dynamic simulation, nickel, EAM, temperature, thermostat, Newton mechanics equations, parallel algorithm and program, MPI and OpenMP technologies
Citation in English: Computer Research and Modeling, 2015, vol. 7, no. 3, pp. 573-579

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