Entel, Peter; Meyer, Ralf; Kadau, Kai:
Molecular dynamics simulations of martensitic transformations
In: Philosophical Magazine B: Physics of Condensed Matter, Statistical Mechanics, Electronic, Optical and Magnetic Properties, Jg. 80 (2000), Heft 2, S. 183 - 194
2000Artikel/Aufsatz in ZeitschriftPhysik
Molecular dynamics simulations of martensitic transformations
Entel, PeterLSF; Meyer, RalfLSF; Kadau, Kai


Structural phase transformations in the ferromagnetic Fe-Ni alloys are discussed on the basis of first-principles and molecular dynamics simulations. In the molecular dynamics study, effective potentials have been used which were derived by the embedded-atom method. The simulations reproduce fairly well the austenitic transformation upon heating while, for the martensitic transformation upon cooling, a large number of lattice defects are needed. Shape-memory effects of the Fe-Ni alloys are also observed.