Calculation of NET parameters on example of a solid with vacancies by molecular dynamics simulation
Keywords:
nonequilibrium evolution thermodynamics, computer experiment, molecular dynamicsAbstract
A dependence of vacancy energy on vacancy concentration is investigated by means of molecular dynamics simulation. It is shown that at low concentration its energy is almost independent on concentration in consequence of weak interaction between them. Visible dependence is revealed at concentration 3.24% only. On a base of calculations a valuation of some parameters of nonequilibrium evolution thermodynamics is presented in dimensionless form on an example of vacancy theory.References
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