Leibniz MMS Days 2018 - Abstract

Holm, Alexander

MD simulations on martensitic transformations in iron-palladium

We report about molecular dynamics (MD) simulation studies on martensitic transitions in iron-palladium (Fe7Pd3) shape memory alloys, mentioning custom-designed embedded atom method (EAM) potentials based on density functional theory (DFT) calculations. Upon application of an uniaxial compressive strain to the simulation cell it was found that the transformation from a face centered cubic crystal-lattice-configuration to a body centered tetragonal configuration occurs, exhibiting orientation variants which can be connected to the structural phenomenon of twinning, which is a prerequisite for the shape memory effect in Fe7Pd3. The focus of this presentation will lie on the structural properties of the martensitic phase transition, regarding transformation paths and the introduction of a new method to determine structural changing incidents from a series of radial distribution functions, the RDF-Separation-Function.