Advanced Study Group Ab Initio Based Modelling (ABM)
Interplay between long-range elastic and short-range chemical interactions on Fe-C martensite formation
A. Udyansky, J. von Pezold, V. N. Bugaev, M. Friák, J. Neugebauer.
Physical Review B, 79, 224112, 1-5, (2009)
The thermodynamic stability of tetragonal and cubic states of dilute Fe-C interstitial solid solutions is studied combining atomistic simulations with the microscopic elasticity theory. This approach allows us to accurately describe the effect of long-ranged elastic C-C interactions on the martensite formation. The predicted compositional dependence of the critical temperature at which the cubic phase transforms into tetragonal states is in good agreement with available experimental data and thus removes previous controversies regarding the relative importance of strain-induced and chemical interactions.