Abstract
Although Fe-Pd alloy thin films are highly promising for magnetic shape memory actuation in biomedical applications and miniaturized devices, phase formation and thermodynamic properties are still poorly understood. In the present study we employ density-functional theory and ab initio molecular-dynamic simulations on the Fe${}_{68.75}$Pd${}_{31.25}$ system to exemplarily study the ground-state and finite-temperature properties, viz. free energy and entropy, as a function of tetragonality from austenite to martensite in the optional presence of open surfaces. We discuss the underlying thermodynamics and demonstrate how different phases and structures can be stabilized by an interplay of finite temperatures, open surfaces, and film thicknesses.
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