Account for electron contributions in embedded atom model for iron and nickel in molecular dynamics simulation
Abstract
Potentials of embedded atom model (EAM) are calculated in analytical form for liquid iron and nickel. A series of models of these metals is created up to the temperature of 4000-4200 K. It is shown that these potentials enable us to obtain good agreement between the density of models and real metals; upon heating, however, the energy of the models is reduced relative to the real energies. It is established that the divergence of energies at ∼4000 K is 32 kJ/mol for iron and 33 kJ/mol for nickel. It is shown that most of this divergence is determined by the contribution from the heat energy of electrons; after subtracting this contribution, a divergence of energies of 8.1 kJ/mol for iron and 14.3 kJ/mol for nickel remains. It is concluded that this divergence could be due partly to the insufficient adequacy of EAM potential in describing broad temperature ranges.
- Publication:
-
Russian Journal of Physical Chemistry A
- Pub Date:
- April 2013
- DOI:
- 10.1134/S0036024413040043
- Bibcode:
- 2013RJPCA..87..615B
- Keywords:
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- molecular dynamics;
- liquid metal;
- iron;
- nickel