Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L1₀martensitic transformation

Abstract

Ni–Al–Co is a promising system for ferromagnetic shape memory applications. This paper reports on the development of a ternary embedded-atom potential for this system by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.