Structural disorder in TiFeSb half-Heusler antimonide
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Date
2016
Journal Title
Journal ISSN
Volume Title
Publisher
Lviv Polytechnic Publishing House
Abstract
The DFT modeling of the TiF1+xSb solid solution revealed that composition TiFe1.375Sb with MnCu2Al structure type is more preferable than equiatomic TiFeSb which crystallizes in MgAgAs-type. At T > 873 K the formation of the two phase region containing both half-Heusler and full-Heusler phases is predicted. The composition dependence of the lattice parameter shows deviation from linearity. The calculations explain the difficulties in solid solutions formation based on TiFeSb intermetallic.
Description
Keywords
DFT modeling, half-Heusler phases, structural disorder, thermoelectric material, thermodynamics
Citation
Structural disorder in TiFeSb half-Heusler antimonide / Vitaliy Romaka, Zlata Rykavets, Volodymyr Krayovskyy, Lyubov Romaka // Litteris et Artibus : proceedings of the 6th International youth science forum, November 24–26, 2016, Lviv, Ukraine / Lviv Polytechnic National University. – Lviv : Lviv Polytechnic Publishing House, 2016. – P. 330–331. – Bibliography: 9 titles.