Berlin 2018 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 7: Modeling and Data Analysis
DY 7.1: Vortrag
Montag, 12. März 2018, 10:00–10:15, BH-N 128
MD simulations on martensitic transformations in iron-palladium — •Alexander Holm1,2 and Stefan G. Mayr1,2 — 1Leibniz Institute of Surface Engineering (IOM), Leipzig — 2Division of Surface Physics, Felix Bloch Institute for Solid State Physics, Faculty of Physics and Earth Sciences, University of Leipzig
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.