Structural disorder in TiFeSb half-Heusler antimonide
| dc.citation.conference | Litteris et Artibus | |
| dc.contributor.affiliation | Lviv Polytechnic National University | uk_UA |
| dc.contributor.affiliation | Ivan Franko National University of Lviv | uk_UA |
| dc.contributor.author | Romaka, Vitaliy | |
| dc.contributor.author | Rykavets, Zlata | |
| dc.contributor.author | Krayovskyy, Volodymyr | |
| dc.contributor.author | Romaka, Lyubov | |
| dc.coverage.country | UA | uk_UA |
| dc.coverage.placename | Lviv | uk_UA |
| dc.date.accessioned | 2018-04-27T09:12:41Z | |
| dc.date.available | 2018-04-27T09:12:41Z | |
| dc.date.issued | 2016 | |
| dc.description.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. | uk_UA |
| dc.format.pages | 330-331 | |
| dc.identifier.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. | uk_UA |
| dc.identifier.uri | https://ena.lpnu.ua/handle/ntb/40899 | |
| dc.language.iso | en | uk_UA |
| dc.publisher | Lviv Polytechnic Publishing House | uk_UA |
| dc.relation.referencesen | [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. | uk_UA |
| dc.subject | DFT modeling | uk_UA |
| dc.subject | half-Heusler phases | uk_UA |
| dc.subject | structural disorder | uk_UA |
| dc.subject | thermoelectric material | uk_UA |
| dc.subject | thermodynamics | uk_UA |
| dc.title | Structural disorder in TiFeSb half-Heusler antimonide | uk_UA |
| dc.type | Conference Abstract | uk_UA |