Temperature-controlled martensitic phase transformations in a model NiAl alloy

Reversible martensitic phase transformations in a partially disordered Ni–Al alloy within the composition range from 60 to 65 at. % of Ni are investigated using molecular dynamics simulation. During a complete temperature cycle a wide hysteresis in enthalpy, volume, and shape of the simulated crystals is observed. The temperature T0 of the phase transformation is found from the calculated free energy evolution. To investigate the atomic-scale development during the phase transformation a local order parameter is defined which is based on a combined method of Voronoy tessellation J. Reine Angew. Math. 134, 198 1908 with common-neighbor analysis. This local order parameter allows us to get a detailed localized picture of nucleation and growth of the new phases. Both homogeneous formation of the new phase and heterogeneous nucleation are observed. The velocity of new phase growth front is estimated. © 2006 American Institute of Physics. DOI: 10.1063/1.2352811