ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic modelling of interfaces between cubic and TCP phases in FeCr

Date: 14.03.2013
Time: 11:00 a.m.
Place: DPG Spring Meeting 2013, Regensburg, Germany

Thomas Schablitzki
Jutta Rogal
Ralf Drautz

tainless steels show a high resistance to corrosion and radiation damage. Those effects are achieved by alloying the steel with high amounts of chromium. At elevated temperatures, however, the formation of topologically close-packed phases, in particular the ? phase is observed in FeCr systems. This ? phase is unwanted, as it increases the brittleness of the material and lowers its corrosion resistance. A first step towards a better understanding of the formation of the ? phase lies in the investigation of interfaces between the bcc and ? phase in FeCr. We employ an adaptive kinetic Monte Carlo approach to study the mobility of Fe and Cr in the different phases and to analyse atomistic processes at the interface that contribute to the transformation between the two phases. These processes can be complex, involve rearrangement of groups of atoms and can be used to form the basis for the development of a kinetic model to study the formation and growth of the ? phase on extended time scales.

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