Eur. Phys. J. B (2015) 88: 221
https://doi.org/10.1140/epjb/e2015-60413-x

Regular Article

Atomistic simulation of martensite-austenite phase transition in nanoscale nickel-titanium crystals

¹ Department of Physics, Goethe University Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany
² Frankfurt Institute for Advanced Studies, Goethe University Frankfurt, Ruth-Moufang-Str. 1, 60438 Frankfurt, Germany
³ MBN Research Center, Frankfurt Innovationcenter Biotechnology, Altenhöferallee 3, 60438 Frankfurt, Germany

^a e-mail: kexel@th.physik.uni-frankfurt.de

Received: 24 May 2015
Received in final form: 24 June 2015
Published online: 7 September 2015

Abstract

Shape-memory (SM) alloys can, after initial inelastic deformation, reconstruct their pristine lattice structure upon heating. The underlying phenomenon is the structural solid-solid phase transition from low-temperature lower-symmetry martensite to the high-temperature higher-symmetry austenite. Conventional nickel-titanium (NiTi) with near-equiatomic concentration already possesses an eminent importance for many applications, whereas the nanostructured equivalent can exhibit yet enhanced thermomechanical properties. However, no plausible microscopic theory of the SM effect in NiTi exists, especially for nanoscale systems. We investigate the thermally induced martensite-austenite phase transition in free equiatomic nanocrystals, comprising up to approximately 40 000 atoms, by means of molecular-dynamics simulations (MD) using a classical Gupta-type many-body scheme. Thereby we complement and extend a previously published study [D. Mutter, P. Nielaba, Eur. Phys. J. B 84, 109 (2011)]. The structural transition, revealing features of a first-order phase transition, is demonstrated. It is contrasted with the melting phase transition, a quantum solid model and bulk experimental findings. Moreover, a nucleation-growth process is observed as well as the irreversibility of the transition upon cooling.