Interaction between Carbon Atoms and Carbon Activity in fcc Iron: Thermodynamic Theories and Computer Simulation

Resumo

The literature data on the interactions between carbon atoms and the methods of calculating its activity in the γ-iron lattice have been analyzed. Both statistical thermodynamic results and the data obtained by methods of computer simulation have been considered. To compare the available results, the simulation of the carbon activity in austenite using the Monte Carlo method has been carried out. It has been shown that the experimental curve of the concentration dependence of the carbon activity can be reproduced using a large number of strongly differing energies of interactions between carbon atoms in the first two coordination shells. Thus, the problem of determining the parameters of the С–С interaction in fcc iron according to the data on the activity is mathematically ill posed and first-principles calculations are necessary. It has been shown that, at carbon concentrations of up to 7 at %, the approximate statistical theories lead to accurate results. An analysis of the results of an ab initio simulation showed that the inclusion of the interaction between carbon atoms in the third and fourth coordination shells hardly affect the carbon activity.