Atomistic calculation of the nitrogen transitions in thermodynamic equilibrium over the nickel surface (Q2788909)
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scientific article; zbMATH DE number 6544225
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| English | Atomistic calculation of the nitrogen transitions in thermodynamic equilibrium over the nickel surface |
scientific article; zbMATH DE number 6544225 |
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22 February 2016
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Lennard-Jones potential
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thermo-dynamical equilibrium
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pressure
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temperature
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Atomistic calculation of the nitrogen transitions in thermodynamic equilibrium over the nickel surface (English)
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A molecular-dynamical model on the basis of the ``12--6'' Lennard-Jones potential of particle pairs interactions is applied for the determination of a thermo-dynamical equilibrium state of the interaction problem of nitrogen and atoms of nickel. The evolution of parameters of the chemical system like the pressure, the temperature, and the nitrogen density in processes of transfer to the equilibrium state is analyzed by numerical experiments. A comparison is made between analytical, numerical and experimental data.
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0.6570783853530884
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0.6531273126602173
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