https://oldena.lpnu.ua/handle/ntb/40899| Title: | Structural disorder in TiFeSb half-Heusler antimonide |
| Authors: | Romaka, Vitaliy Rykavets, Zlata Krayovskyy, Volodymyr Romaka, Lyubov |
| Affiliation: | Lviv Polytechnic National University Ivan Franko National University of Lviv |
| Bibliographic description (Ukraine): | 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. |
| Conference/Event: | Litteris et Artibus |
| Issue Date: | 2016 |
| Publisher: | Lviv Polytechnic Publishing House |
| Country (code): | UA |
| Place of the edition/event: | Lviv |
| Keywords: | DFT modeling half-Heusler phases structural disorder thermoelectric material thermodynamics |
| Number of pages: | 330-331 |
| 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. |
| URI: | https://ena.lpnu.ua/handle/ntb/40899 |
| References (International): | [1] Pierre J. Electronic phase diagram of the XTZ (X=Fe, Co, Ni; T=Ti, V, Zr, Nb, Mn; Z=Sn, Sb) semi-Heusler compounds // J. Alloys Compd., Vol.296 (2000) P.243–252 [2] C. Evers, C. Richter, K. Hartjes, W. Jeitschko. Ternary transition metal antimonides and bismuthides with MgAgAs-type and filled NiAs-type structure // J. Alloys Compd., Vol.252 (1-2) (1997) P.93-97 [3] B. Nanda, I. Dasgupta. Electronic structure and magnetism in half-Heusler compounds // J. Phys.: Condens. Matter, Vol.15 (43) (2003) P.7307-7323 [4] J. Tobola, J. Pierre, S. Kaprzyk, R. V. Skolozdra, and M. A. Kouacou. Crossover from semiconductor to magnetic metal in semi-Heusler phases as a function of valence electron concentration – J. Phys. Condens. Matter 10 – 1013 (1998). [5] M. Ibrir, S. Lakel, S. Berri, S. Alleg and R. Bensalem. Ab Initio Study of Structural, Electronic, Magnetic Alloys: XTiSb (X =Co, Ni and Fe) – AIP Conf. Proc. 1653, 020046 (2015). [6] G. Melnyk, W. Tremel. The titanium–iron–antimony ternary system and the crystal and electronic structure of the interstitial compound Ti5FeSb2 – J. Alloys Compd. – 349 (2003) – p. 164-171. [7] All–electron full–potential linearised augmented–plane wave (FP–LAPW) code – http://elk. sourceforge.net. [8] J.P. Perdew, K. Burke, M. Ernzerhof. Generalized Gradient Approxi-mation Made Simple – Phys. Rev. Lett. – 1996. – №77. – p. 3865–3868. [9] P. Vinet, J.H. Rose, J. Ferrante, J.R. Smith, Universal features of the equation of state of solids, J. Phys. Condens. Matter. 1 (1989) P.1941-1964. |
| Content type: | Conference Abstract |
| Appears in Collections: | Litteris et Artibus. – 2016 р. |
| File | Description | Size | Format | |
|---|---|---|---|---|
| LEA-2016-330-331.pdf | 634.13 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.