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) ; Nr. 2, S. 183-194
ISSN: 1364-2812, 1463-6417
Zeitschriftenaufsatz / Fach: Physik
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.