Modeling of Martensitic Transformations in Pure Iron by a Phase Field Approach Using Information from Atomistic Simulation

  • R. Schmitt
  • B. Wang
  • H. M. Urbassek
  • R. Müller


A phase field approach for martensitic transformations is introduced. The parameters are determined due to results from molecular dynamic simulations for pure iron. The continuum model is provided with the atomistic input data to examine the evolution of microstructure in 2D, both under the influence of external load and for interface motion through the transformation induced eigenstrain. Therefore, different configurations of the two phases are used. In addition, the energy evolution of the system is studied in detail during the transformation process. The numerical implementation of the model is performed with finite elements while an implicit time integration scheme is applied for the transient terms.