Structural disorder in TiFeSb half-Heusler antimonide

dc.citation.conferenceLitteris et Artibus
dc.contributor.affiliationLviv Polytechnic National Universityuk_UA
dc.contributor.affiliationIvan Franko National University of Lvivuk_UA
dc.contributor.authorRomaka, Vitaliy
dc.contributor.authorRykavets, Zlata
dc.contributor.authorKrayovskyy, Volodymyr
dc.contributor.authorRomaka, Lyubov
dc.description.abstractThe 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.identifier.citationStructural 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.publisherLviv Polytechnic Publishing Houseuk_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. [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.subjectDFT modelinguk_UA
dc.subjecthalf-Heusler phasesuk_UA
dc.subjectstructural disorderuk_UA
dc.subjectthermoelectric materialuk_UA
dc.titleStructural disorder in TiFeSb half-Heusler antimonideuk_UA
dc.typeConference Abstractuk_UA


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