Atomistic Simulation of Radiation-Induced Amorphization of the B2 Ordered Intermetallic Compound NiTi

Abstract

AbstractAmorphization of the B2 intermetallic compound NiTi under electron irradiation has been investigated using molecular dynamics. The effect of irradiation was simulated using two processes: 1) Ni and Ti atoms were exchanged, resulting in chemical disorder, and 2) Frenkel pairs were introduced, leading to the formation of stable point defects and also chemical disorder upon mutual recombination of interstitials and vacancies. After ∼0.1 exchanges per atom, the first process resulted in an energy increase of approximately 0.11 eV/atom and a volume increase of 1.91%. On the other hand, after introducing ∼0.5 Frenkel pairs per atom, the second process led to smaller increases of 0.092 eV/atom in energy and 1.43% in volume. The calculated radial distribution functions (RDFs) were essentially identical to each other and to the calculated RDF of a quenched liquid. The structure factor, however, showed that long-range order was still present after atom exchanges, while the introduction of Frenkel pairs resulted in the loss of long-range order. It was concluded that point defects are necessary for amorphization to occur in NiTi, although chemical disorder alone is capable of storing enough energy to make the transition possible.