Investigation on thermoelectric materials of Ni-Al-M system Heusler alloy

Abstract

In this study, we investigated the electronic structure and DOS of Ni-Ti-Al Heusler alloys, which have use in research and development as high-temperature structural materials, for high thermoelectromotive force by using first-principles calculations. Based on these analyses, we aim to create and analyze materials with non-stoichiometric compositions and nano- and composite structures in material experiments. The goal is to realize practical high-performance Ni-Ti-Al Heusler alloy thermoelectric materials by searching for materials that exhibit synergistic effects from electronic structure and DOS to nano- and micro-composites on a multiscale and by elucidating the mechanisms.

We analyzed the electronic structure by first-principles calculations and focused on compositions with a small density of states at the Fermi level and an abrupt change in density of states near the Fermi level, and predicted the thermoelectric performance by the Boltz TraP method.