Romaka, VitaliyRykavets, ZlataKrayovskyy, VolodymyrRomaka, Lyubov2018-04-272018-04-272016Structural 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.https://ena.lpnu.ua/handle/ntb/40899The 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.enDFT modelinghalf-Heusler phasesstructural disorderthermoelectric materialthermodynamicsConference Abstract330-331