Geodesic
Molecular dynamics method for heated metal’s simulation of thermodynamic equilibrium
Matematičeskoe modelirovanie, Tome 23 (2011) no. 9, pp. 105-119.

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In this article we consider the application of molecular dynamics method for a system of aluminium atoms. An original molecular dynamics program, calculating the characteristics of metal using as bases an embedded atom model (EAM) analytical form, is developed. Control of system energy conservation in the process of calculation is ensured by optimizing the value of the time step. The process of establishing the equilibrium distribution of atoms at the required temperature conditions is investigated.
Keywords: molecular dynamics, EAM, aluminium, temperature, thermostat. 
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V. O. Podryga. Molecular dynamics method for heated metal’s simulation of thermodynamic equilibrium. Matematičeskoe modelirovanie, Tome 23 (2011) no. 9, pp. 105-119. http://geodesic.mathdoc.fr/item/MM_2011_23_9_a7/

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