Computer Simulation of C-N-V Precipitates Evolution Based on Local Concentration Fluctuations
From a “macroscopic” point of view, steel composition is assumed to vary smoothly along its microstructure. A closer look reveals that, on the atomic level the material composition does not change so smoothly. Single atoms jump randomly along the crystal lattice due to their thermal energy. These random jumps create sporadic zones of the crystal with higher concentration of certain species, and they are responsible for many phenomena, such as precipitation, Ostwald ripening, some phase transformations… This paper proposes a model to simulate the evolution of C-N-V precipitates in microalloyed steels heat treated in the range of warm temperatures (800-900 °C); when the matrix is austenite (fcc), thus taking into account for the local composition fluctuations. The model works by dividing the space into very small cells, containing a single atomic cell each. If during the random movement of atoms a cell that touches a precipitate reaches some critical composition, it is very easy to stick it to the precipitate by changing its “phase”. But it is also possible that some atoms escape from the precipitate by jumping to the austenitic matrix. Both processes happening simultaneously, and which one is leading depends on the atoms energy, i.e. system temperature.
J.M. Rodriguez-Ibabe, I. Gutiérrez, B. López and A. Iza-Mendia
J. Aldazabal and C. García-Mateo, "Computer Simulation of C-N-V Precipitates Evolution Based on Local Concentration Fluctuations ", Materials Science Forum, Vols. 500-501, pp. 719-728, 2005