Ab initio based Monte Carlo model of phase transformations in ferromagnetic shape memory alloys

We present a computational framework for describing and predicting the phase transformation behavior of ferromagnetic shape memory alloys (FSMAs). This framework is intended to aid in the discovery of new FSMAs and optimize desired properties of existing FSMAs for engineering applications such as solid state refrigeration. Predicting the phase transformation behavior in theses alloys is necessary to determine the degree to which they will exhibit the magnetocaloric effect (MCE), which is a promising alternative to conventional refrigeration mechanisms. Our framework consists of a combination of ab-initio simulations and Monte Carlo models which allow an alloy to be examined across its phase space without the need for any empirical parameters. In this document, we focus on the Heusler alloy Ni50Mn50-XInX as it has already been the subject of substantial experimental and computational work. This material serve as a benchmark for the development of our method. In the remainder of this document we will discuss the framework and how the ab-initio and Monte Carlo methods are integrated.