Thermal and structural properties of the martensitic transformations in Fe₇Pd₃ shape memory alloys: an ab initio-based molecular dynamics study

Ferromagnetic shape memory alloys, including the Fe₇Pd₃ system, constitute an upcoming class of functional materials, whose atomic-scale physical foundations are still insufficiently understood. The present work employs molecular dynamics simulations, based on ab initio derived embedded atom method potentials, to study martensitic transformations and twin variant reorientation. We address thermal and stress induced austenite-martensite transitions, twinning, as well as twin boundary mobility. While the predicted thermal properties are in accordance with experimental observations, we explore the detailed crystallography underlying transformation as well as twin boundary motion. (paper)