Теоретическое моделирование термоэлектрических свойств сплавов Гейслера Fe-=SUB=-2-=/SUB=-Ti-=SUB=-1-x-=/SUB=-V-=SUB=-x-=/SUB=-Sn

Е. Ж. Ашим, Талгат Муратович Инербаев, Abdirash T. Akilbekov, Hiroyuki Miki, Toshiyuki Takagi, В.В. Ховайло

2019

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DOI 10.21883/ftp.2019.07.47860.40

Data confidence 70 medium

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Abstract

This paper presents theoretical calculations of electronic structure and Seebeck coefficient in Fe2Ti1-xVxSn alloys for the cases fully ordered L21 and partially disordered B2 Heusler crystal structure. It is shown that the band gap increases with the Ti by V substitution. Comparison with the available theoretical and experimental data indicates that taking into account the randomness in the distribution of atoms makes it possible to obtain more comparable to the experimental data values of the Seebeck coefficient